CAS RN: 123898-42-0
CAS Name: 4-[[[1-[2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentyl]-oxomethyl]amino]-1-cyclohexanecarboxylic acid
OPENEYE Name: 4-[[1-[2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]cyclohexanecarboxylic acid
IUPAC Name: 4-[[1-[2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
SYSTEMATIC NAME: 4-[[1-[2-(2-methoxyethoxymethyl)-3-oxidanyl-3-oxidanylidene-propyl]cyclopentyl]carbonylamino]cyclohexane-1-carboxylic acid
MOLECULAR FORMULA: C20H33NO7
MOLECULAR WEIGHT: 399.47852
SMILES: COCCOCC(CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)O
Structure:
CAS RN: 95999-11-4
CAS Name: (1R,2S)-5-methoxy-1-methyl-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
OPENEYE Name: (1R,2S)-5-methoxy-1-methyl-N,N-dipropyl-tetralin-2-amine
IUPAC Name: (1R,2S)-5-methoxy-1-methyl-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
SYSTEMATIC NAME: (1R,2S)-5-methoxy-1-methyl-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
MOLECULAR FORMULA: C18H29NO
MOLECULAR WEIGHT: 275.42896
SMILES: CCCN(CCC)[C@H]1CCC2=C([C@H]1C)C=CC=C2OC
Structure:
CAS RN: 149091-92-9
CAS Name: [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxy-2-oxanyl]oxy]-5-(hydroxymethyl)-3-oxolanyl] dihydrogen phosphate
OPENEYE Name: [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxy-tetrahydropyran-2-yl]oxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
IUPAC Name: [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SYSTEMATIC NAME: [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-oxidanyl-4,5-diphosphonooxy-oxan-2-yl]oxy-oxolan-3-yl] dihydrogen phosphate
MOLECULAR FORMULA: C16H26N5O18P3
MOLECULAR WEIGHT: 669.321623
SMILES: C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O
Structure:
CAS RN: 58661-24-8
CAS Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrog
OPENEYE Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-h
IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrog
SYSTEMATIC NAME: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-
MOLECULAR FORMULA: C20H30N10O25P6
MOLECULAR WEIGHT: 996.346766
SMILES: C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O
Structure:
CAS RN: 112726-66-6
CAS Name: 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine
OPENEYE Name: 1-[1-(benzothiophen-2-yl)cyclohexyl]piperidine
IUPAC Name: 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine
SYSTEMATIC NAME: 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine
MOLECULAR FORMULA: C19H25NS
MOLECULAR WEIGHT: 299.4735
SMILES: C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4
Structure:
CAS RN: 13431-24-8
CAS Name: N-[4-(3-aminopropylamino)butyl]acetamide
OPENEYE Name: N-[4-(3-aminopropylamino)butyl]acetamide
IUPAC Name: N-[4-(3-aminopropylamino)butyl]acetamide
SYSTEMATIC NAME: N-[4-(3-azanylpropylamino)butyl]ethanamide
MOLECULAR FORMULA: C9H21N3O
MOLECULAR WEIGHT: 187.28254
SMILES: CC(=O)NCCCCNCCCN
Structure:
CAS RN: 76901-59-2
CAS Name: (3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[2-[[2-[[2-[[(2S)-1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[(2-amino-1-oxoethyl)am
OPENEYE Name: (3S)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenyl-propanoyl]amino]-4-[[(1S)-1-[[(1S)-3-amino-1-[[2-[[2-[[2-[[(1S)-1-(carboxymethylcarbamoyl)-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl
IUPAC Name: (3S)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-4-amino-1-[[2-[[2-[[2-[[(2S)-1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl
SYSTEMATIC NAME: (3S)-3-[[(2S)-2-(2-azanylethanoylamino)-3-phenyl-propanoyl]amino]-4-[[(2S)-1-[[(2S)-4-azanyl-1-[[2-[[2-[[2-[[(2S)-1-(2-hydroxy-2-oxoethylamino)-3-methyl-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanyl
MOLECULAR FORMULA: C38H57N11O14
MOLECULAR WEIGHT: 891.92448
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CN
Structure:
CAS RN: 53671-71-9
CAS Name: 1-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-phenylurea
OPENEYE Name: 1-[2-[[3-(2-cyanophenoxy)-2-hydroxy-propyl]amino]ethyl]-3-phenyl-urea
IUPAC Name: 1-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-phenylurea
SYSTEMATIC NAME: 1-[2-[[3-(2-cyanophenoxy)-2-oxidanyl-propyl]amino]ethyl]-3-phenyl-urea
MOLECULAR FORMULA: C19H22N4O3
MOLECULAR WEIGHT: 354.40298
SMILES: C1=CC=C(C=C1)NC(=O)NCCNCC(COC2=CC=CC=C2C#N)O
Structure:
CAS RN: 74313-93-2
CAS Name: 1-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-phenylurea
OPENEYE Name: 1-[2-[[3-(2-cyanophenoxy)-2-hydroxy-propyl]amino]ethyl]-3-phenyl-urea
IUPAC Name: 1-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-phenylurea
SYSTEMATIC NAME: 1-[2-[[3-(2-cyanophenoxy)-2-oxidanyl-propyl]amino]ethyl]-3-phenyl-urea
MOLECULAR FORMULA: C19H22N4O3
MOLECULAR WEIGHT: 354.40298
SMILES: C1=CC=C(C=C1)NC(=O)NCCNCC(COC2=CC=CC=C2C#N)O
Structure:
CAS RN: 152918-18-8
CAS Name: (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]-9-purinyl]-N-methyl-2-oxolanecarboxamide
OPENEYE Name: (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyl-tetrahydrofuran-2-carboxamide
IUPAC Name: (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide
SYSTEMATIC NAME: (2S,3S,4R,5R)-5-[6-[(3-iodanylphenyl)methylamino]purin-9-yl]-N-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide
MOLECULAR FORMULA: C18H19IN6O4
MOLECULAR WEIGHT: 510.28573
SMILES: CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3NCC4=CC(=CC=C4)I)O)O
Structure:
CAS RN: 215462-30-9
CAS Name: (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]-9-purinyl]-N-methyl-2-oxolanecarboxamide
OPENEYE Name: (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyl-tetrahydrofuran-2-carboxamide
IUPAC Name: (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide
SYSTEMATIC NAME: (2S,3S,4R,5R)-5-[6-[(3-iodanylphenyl)methylamino]purin-9-yl]-N-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide
MOLECULAR FORMULA: C18H19IN6O4
MOLECULAR WEIGHT: 510.28573
SMILES: CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3NCC4=CC(=CC=C4)I)O)O
Structure:
CAS RN: 67869-62-9
CAS Name: (2S)-1-[(2S)-2-[[[(2S)-1-(2-amino-1-oxoethyl)-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinecarboxylic acid
OPENEYE Name: (2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carboxylic acid
IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
SYSTEMATIC NAME: (2S)-1-[(2S)-2-[[(2S)-1-(2-azanylethanoyl)pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidine-2-carboxylic acid
MOLECULAR FORMULA: C18H31N7O5
MOLECULAR WEIGHT: 425.48264
SMILES: C1C[C@H](N(C1)C(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)O
Structure:
CAS RN: 98102-63-7
CAS Name: [(1R,2S,3S,4R,5R,6R)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate
OPENEYE Name: [(1R,2S,3S,4R,5R,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate
IUPAC Name: [(1R,2S,3S,4R,5R,6R)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate
SYSTEMATIC NAME: [(1R,2S,3S,4R,5R,6R)-2,3,5-tris(oxidanyl)-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate
MOLECULAR FORMULA: C6H15O15P3
MOLECULAR WEIGHT: 420.095583
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
Structure:
CAS RN: 111466-41-2
CAS Name: 1',3'-dimethyl-2'-spiro[1,3,4,6,7,12b-hexahydrobenzofuro[2,3-a]quinolizine-2,4'-1,3-diazinane]one
OPENEYE Name: 1',3'-dimethylspiro[1,3,4,6,7,12b-hexahydrobenzofuro[2,3-a]quinolizine-2,4'-hexahydropyrimidine]-2'-one
IUPAC Name: 1',3'-dimethylspiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,4'-1,3-diazinane]-2'-one
SYSTEMATIC NAME: 1',3'-dimethylspiro[1,3,4,6,7,12b-hexahydro-[1]benzofuro[2,3-a]quinolizine-2,4'-1,3-diazinane]-2'-one
MOLECULAR FORMULA: C20H25N3O2
MOLECULAR WEIGHT: 339.4314
SMILES: CN1CCC2(CCN3CCC4=C(C3C2)OC5=CC=CC=C45)N(C1=O)C
Structure:
CAS RN: 80456-55-9
CAS Name: 1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)-2-butanol
OPENEYE Name: 1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
IUPAC Name: 1-(4-chlorophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
SYSTEMATIC NAME: 1-(4-chloranylphenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
MOLECULAR FORMULA: C15H20ClN3O2
MOLECULAR WEIGHT: 309.7912
SMILES: CC(C)(C)C(CN1C=NC=N1)(COC2=CC=C(C=C2)Cl)O
Structure:
CAS RN: 534-51-0
CAS Name: 2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
OPENEYE Name: 2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodo-phenyl]propanoic acid
IUPAC Name: 2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
SYSTEMATIC NAME: 2-azanyl-3-[3,5-bis(iodanyl)-4-(4-oxidanylphenoxy)phenyl]propanoic acid
MOLECULAR FORMULA: C15H13I2NO4
MOLECULAR WEIGHT: 525.07696
SMILES: C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I
Structure:
CAS RN: 5563-89-3
CAS Name: 2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
OPENEYE Name: 2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodo-phenyl]propanoic acid
IUPAC Name: 2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
SYSTEMATIC NAME: 2-azanyl-3-[3,5-bis(iodanyl)-4-(4-oxidanylphenoxy)phenyl]propanoic acid
MOLECULAR FORMULA: C15H13I2NO4
MOLECULAR WEIGHT: 525.07696
SMILES: C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I
Structure:
CAS RN: 25305-78-6
CAS Name: 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]-1-cyclohexa-2,5-dienylidene]ammonio]methyl]benzenesulfonate
OPENEYE Name: 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylene]cyclohexa-2,5-dien-1-ylidene]ammonio]methyl]benzenesulfonate
IUPAC Name: 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate
SYSTEMATIC NAME: 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate
MOLECULAR FORMULA: C37H36N2O9S3
MOLECULAR WEIGHT: 748.88474
SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)O
Structure:
CAS RN: 53026-57-6
CAS Name: 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]-1-cyclohexa-2,5-dienylidene]ammonio]methyl]benzenesulfonate
OPENEYE Name: 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylene]cyclohexa-2,5-dien-1-ylidene]ammonio]methyl]benzenesulfonate
IUPAC Name: 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate
SYSTEMATIC NAME: 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate
MOLECULAR FORMULA: C37H36N2O9S3
MOLECULAR WEIGHT: 748.88474
SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)O
Structure:
CAS RN: 68921-42-6
CAS Name: 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]-1-cyclohexa-2,5-dienylidene]ammonio]methyl]benzenesulfonate
OPENEYE Name: 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylene]cyclohexa-2,5-dien-1-ylidene]ammonio]methyl]benzenesulfonate
IUPAC Name: 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate
SYSTEMATIC NAME: 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate
MOLECULAR FORMULA: C37H36N2O9S3
MOLECULAR WEIGHT: 748.88474
SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)O
Structure:
CAS RN: 88676-54-4
CAS Name: 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]-1-cyclohexa-2,5-dienylidene]ammonio]methyl]benzenesulfonate
OPENEYE Name: 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylene]cyclohexa-2,5-dien-1-ylidene]ammonio]methyl]benzenesulfonate
IUPAC Name: 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate
SYSTEMATIC NAME: 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate
MOLECULAR FORMULA: C37H36N2O9S3
MOLECULAR WEIGHT: 748.88474
SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)O
Structure:
CAS RN: 132523-91-2
CAS Name: [2-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-4-[3,6-bis(dimethylamino)-9-xanthenylidene]-1-cyclohexa-2,5-dienylidene]-bis(carboxymethyl)ammonium chloride
OPENEYE Name: [2-[2-[2-[bis(carboxymethyl)amino]-5-methyl-phenoxy]ethoxy]-4-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)ammonium chloride
IUPAC Name: [2-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-4-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium chloride
SYSTEMATIC NAME: [4-[3,6-bis(dimethylamino)xanthen-9-ylidene]-2-[2-[2-[bis(2-hydroxy-2-oxoethyl)amino]-5-methyl-phenoxy]ethoxy]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxy-2-oxoethyl)azanium chloride
MOLECULAR FORMULA: C40H43ClN4O11
MOLECULAR WEIGHT: 791.24262
SMILES: CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=CC(=C3C4=C(C=C(C=C4)N(C)C)OC5=C3C=CC(=C5)N(C)C)C=CC2=[N+](CC(=O)O)CC(=O)O.[Cl-]
Structure:
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