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

Systemtic Name: 5-[2-(4-carboxyphenyl)-1-methyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxy-benzenesulfonate hydrate Openeye Name: 5-[2-(4-carboxyphenyl)-1-methyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxy-benzenesulfonate hydrate CAS Name: 5-[2-(4-carboxyphenyl)-1-methyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate hydrate IUPAC Name: 5-[2-(4-carboxyphenyl)-1-methyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate hydrate Traditional Name: 5-[2-(4-carboxyphenyl)-1-methyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxy-besylate hydrate Formula: C28H25NO7S MolecularWeight: 519.5656

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Descriptors Computed from Structure

Canonical SMILES:

C[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

C[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/C28H23NO6S.H2O/c1-29-24(18-7-9-19(10-8-18)28(30)31)16-23(20-12-14-25(35-2)26(15-20)36(32,33)34)22-13-11-17-5-3-4-6-21(17)27(22)29;/h3-10,12,14-16H,11,13H2,1-2H3,(H-,30,31,32,33,34);1H2