2-azanyl-6-[4-(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)-2,6-bis(4-sulfophenyl)pyridin-1-yl]hexanoic acid

Systemtic Name: 2-azanyl-6-[4-(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)-2,6-bis(4-sulfophenyl)pyridin-1-yl]hexanoic acid Openeye Name: 2-amino-6-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-bis(4-sulfophenyl)-1-pyridyl]hexanoic acid CAS Name: 2-amino-6-[4-(4-oxo-1-cyclohexa-2,5-dienylidene)-2,6-bis(4-sulfophenyl)-1-pyridinyl]hexanoic acid IUPAC Name: 2-amino-6-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-bis(4-sulfophenyl)pyridin-1-yl]hexanoic acid Traditional Name: 2-amino-6-[4-(4-ketocyclohexa-2,5-dien-1-ylidene)-2,6-bis(4-sulfophenyl)-1-pyridyl]hexanoic acid Formula: C29H28N2O9S2 MolecularWeight: 612.67062

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=O)C=CC1=C2C=C(N(C(=C2)C3=CC=C(C=C3)S(=O)(=O)O)CCCCC(C(=O)O)N)C4=CC=C(C=C4)S(=O)(=O)O

Isomeric SMILES

C1=CC(=O)C=CC1=C2C=C(N(C(=C2)C3=CC=C(C=C3)S(=O)(=O)O)CCCCC(C(=O)O)N)C4=CC=C(C=C4)S(=O)(=O)O

InChI

InChI=1S/C29H28N2O9S2/c30-26(29(33)34)3-1-2-16-31-27(20-6-12-24(13-7-20)41(35,36)37)17-22(19-4-10-23(32)11-5-19)18-28(31)21-8-14-25(15-9-21)42(38,39)40/h4-15,17-18,26H,1-3,16,30H2,(H,33,34)(H,35,36,37)(H,38,39,40)