4-[1-butyl-4-(4-methoxy-3-sulfo-phenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-2-yl]benzoic acid

Systemtic Name: 4-[1-butyl-4-(4-methoxy-3-sulfo-phenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-2-yl]benzoic acid Openeye Name: 4-[1-butyl-4-(4-methoxy-3-sulfo-phenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-2-yl]benzoic acid CAS Name: 4-[1-butyl-4-(4-methoxy-3-sulfophenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-2-yl]benzoic acid IUPAC Name: 4-[1-butyl-4-(4-methoxy-3-sulfophenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-2-yl]benzoic acid Traditional Name: 4-[1-butyl-4-(4-methoxy-3-sulfo-phenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-2-yl]benzoic acid Formula: C31H30NO6S+ MolecularWeight: 544.638

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=C(C=C(C2=C1C3=CC=CC=C3CC2)C4=CC(=C(C=C4)OC)S(=O)(=O)O)C5=CC=C(C=C5)C(=O)O

Isomeric SMILES

CCCC[N+]1=C(C=C(C2=C1C3=CC=CC=C3CC2)C4=CC(=C(C=C4)OC)S(=O)(=O)O)C5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C31H29NO6S/c1-3-4-17-32-27(21-9-11-22(12-10-21)31(33)34)19-26(23-14-16-28(38-2)29(18-23)39(35,36)37)25-15-13-20-7-5-6-8-24(20)30(25)32/h5-12,14,16,18-19H,3-4,13,15,17H2,1-2H3,(H-,33,34,35,36,37)/p+1