4-[1-butyl-4-(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)-6-(4-sulfophenyl)pyridin-2-yl]benzenesulfonic acid

Systemtic Name: 4-[1-butyl-4-(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)-6-(4-sulfophenyl)pyridin-2-yl]benzenesulfonic acid Openeye Name: 4-[1-butyl-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-6-(4-sulfophenyl)-2-pyridyl]benzenesulfonic acid CAS Name: 4-[1-butyl-4-(4-oxo-1-cyclohexa-2,5-dienylidene)-6-(4-sulfophenyl)-2-pyridinyl]benzenesulfonic acid IUPAC Name: 4-[1-butyl-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-6-(4-sulfophenyl)pyridin-2-yl]benzenesulfonic acid Traditional Name: 4-[1-butyl-4-(4-ketocyclohexa-2,5-dien-1-ylidene)-6-(4-sulfophenyl)-2-pyridyl]besylic acid Formula: C27H25NO7S2 MolecularWeight: 539.6199

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=CC(=C2C=CC(=O)C=C2)C=C1C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O

Isomeric SMILES

CCCCN1C(=CC(=C2C=CC(=O)C=C2)C=C1C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O

InChI

InChI=1S/C27H25NO7S2/c1-2-3-16-28-26(20-6-12-24(13-7-20)36(30,31)32)17-22(19-4-10-23(29)11-5-19)18-27(28)21-8-14-25(15-9-21)37(33,34)35/h4-15,17-18H,2-3,16H2,1H3,(H,30,31,32)(H,33,34,35)