potassium 4-[2-[2-[(E,3Z)-3-[7-[6-(2-carboxyethylamino)-6-oxidanylidene-hexyl]-3,3-dimethyl-5-[2-(4-sulfonatophenyl)ethynyl]pyrrolo[2,3-b]pyridin-2-ylidene]prop-1-enyl]-3,3,7-trimethyl-pyrrolo[2,3-b]pyridin-7-ium-5-yl]ethynyl]benzenesulfonate

Systemtic Name: potassium 4-[2-[2-[(E,3Z)-3-[7-[6-(2-carboxyethylamino)-6-oxidanylidene-hexyl]-3,3-dimethyl-5-[2-(4-sulfonatophenyl)ethynyl]pyrrolo[2,3-b]pyridin-2-ylidene]prop-1-enyl]-3,3,7-trimethyl-pyrrolo[2,3-b]pyridin-7-ium-5-yl]ethynyl]benzenesulfonate Openeye Name: potassium 4-[2-[2-[(E,3Z)-3-[7-[6-(2-carboxyethylamino)-6-oxo-hexyl]-3,3-dimethyl-5-[2-(4-sulfonatophenyl)ethynyl]pyrrolo[2,3-b]pyridin-2-ylidene]prop-1-enyl]-3,3,7-trimethyl-pyrrolo[2,3-b]pyridin-7-ium-5-yl]ethynyl]benzenesulfonate CAS Name: potassium 4-[2-[2-[(E,3Z)-3-[7-[6-(2-carboxyethylamino)-6-oxohexyl]-3,3-dimethyl-5-[2-(4-sulfonatophenyl)ethynyl]-2-pyrrolo[2,3-b]pyridinylidene]prop-1-enyl]-3,3,7-trimethyl-5-pyrrolo[2,3-b]pyridin-7-iumyl]ethynyl]benzenesulfonate IUPAC Name: potassium 4-[2-[2-[(E,3Z)-3-[7-[6-(2-carboxyethylamino)-6-oxohexyl]-3,3-dimethyl-5-[2-(4-sulfonatophenyl)ethynyl]pyrrolo[2,3-b]pyridin-2-ylidene]prop-1-enyl]-3,3,7-trimethylpyrrolo[2,3-b]pyridin-7-ium-5-yl]ethynyl]benzenesulfonate Traditional Name: potassium 4-[2-[2-[(E,3Z)-3-[7-[6-(2-carboxyethylamino)-6-keto-hexyl]-3,3-dimethyl-5-[2-(4-sulfonatophenyl)ethynyl]pyrrolo[2,3-b]pyridin-2-ylidene]prop-1-enyl]-3,3,7-trimethyl-pyrrolo[2,3-b]pyridin-7-ium-5-yl]ethynyl]besylate Formula: C47H46KN5O9S2 MolecularWeight: 928.12454

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=CC(=CN(C2=NC1=CC=CC3=NC4=C(C3(C)C)C=C(C=[N+]4C)C#CC5=CC=C(C=C5)S(=O)(=O)[O-])CCCCCC(=O)NCCC(=O)O)C#CC6=CC=C(C=C6)S(=O)(=O)[O-])C.[K+]

Isomeric SMILES

CC\1(C2=CC(=CN(C2=N/C1=C\C=C\C3=NC4=C(C3(C)C)C=C(C=[N+]4C)C#CC5=CC=C(C=C5)S(=O)(=O)[O-])CCCCCC(=O)NCCC(=O)O)C#CC6=CC=C(C=C6)S(=O)(=O)[O-])C.[K+]

InChI

InChI=1S/C47H47N5O9S2.K/c1-46(2)38-28-34(15-13-32-17-21-36(22-18-32)62(56,57)58)30-51(5)44(38)49-40(46)10-9-11-41-47(3,4)39-29-35(16-14-33-19-23-37(24-20-33)63(59,60)61)31-52(45(39)50-41)27-8-6-7-12-42(53)48-26-25-43(54)55;/h9-11,17-24,28-31H,6-8,12,25-27H2,1-5H3,(H3-,48,53,54,55,56,57,58,59,60,61);/q;+1/p-1