4-[6-(4-carboxyphenyl)-4-(4-methoxy-3-sulfo-phenyl)-1-methyl-pyridin-1-ium-2-yl]benzoic acid

Systemtic Name: 4-[6-(4-carboxyphenyl)-4-(4-methoxy-3-sulfo-phenyl)-1-methyl-pyridin-1-ium-2-yl]benzoic acid Openeye Name: 4-[6-(4-carboxyphenyl)-4-(4-methoxy-3-sulfo-phenyl)-1-methyl-pyridin-1-ium-2-yl]benzoic acid CAS Name: 4-[6-(4-carboxyphenyl)-4-(4-methoxy-3-sulfophenyl)-1-methyl-2-pyridin-1-iumyl]benzoic acid IUPAC Name: 4-[6-(4-carboxyphenyl)-4-(4-methoxy-3-sulfophenyl)-1-methylpyridin-1-ium-2-yl]benzoic acid Traditional Name: 4-[6-(4-carboxyphenyl)-4-(4-methoxy-3-sulfo-phenyl)-1-methyl-pyridin-1-ium-2-yl]benzoic acid Formula: C27H22NO8S+ MolecularWeight: 520.53048

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(C=C(C=C1C2=CC=C(C=C2)C(=O)O)C3=CC(=C(C=C3)OC)S(=O)(=O)O)C4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C[N+]1=C(C=C(C=C1C2=CC=C(C=C2)C(=O)O)C3=CC(=C(C=C3)OC)S(=O)(=O)O)C4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C27H21NO8S/c1-28-22(16-3-7-18(8-4-16)26(29)30)13-21(14-23(28)17-5-9-19(10-6-17)27(31)32)20-11-12-24(36-2)25(15-20)37(33,34)35/h3-15H,1-2H3,(H2-,29,30,31,32,33,34,35)/p+1