5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxy-benzenesulfonate hydrate

Systemtic Name: 5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxy-benzenesulfonate hydrate Openeye Name: 5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxy-benzenesulfonate hydrate CAS Name: 5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate hydrate IUPAC Name: 5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate hydrate Traditional Name: 5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxy-besylate hydrate Formula: C31H31NO7S MolecularWeight: 561.64534

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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.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.O

InChI

InChI=1S/C31H29NO6S.H2O/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);1H2