4-[1-butyl-4-(4-hydroxyphenyl)-6-(4-sulfophenyl)pyridin-1-ium-2-yl]benzenesulfonic acid

Systemtic Name: 4-[1-butyl-4-(4-hydroxyphenyl)-6-(4-sulfophenyl)pyridin-1-ium-2-yl]benzenesulfonic acid Openeye Name: 4-[1-butyl-4-(4-hydroxyphenyl)-6-(4-sulfophenyl)pyridin-1-ium-2-yl]benzenesulfonic acid CAS Name: 4-[1-butyl-4-(4-hydroxyphenyl)-6-(4-sulfophenyl)-2-pyridin-1-iumyl]benzenesulfonic acid IUPAC Name: 4-[1-butyl-4-(4-hydroxyphenyl)-6-(4-sulfophenyl)pyridin-1-ium-2-yl]benzenesulfonic acid Traditional Name: 4-[1-butyl-4-(4-hydroxyphenyl)-6-(4-sulfophenyl)pyridin-1-ium-2-yl]besylic acid Formula: C27H26NO7S2+ MolecularWeight: 540.62784

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCC[N+]1=C(C=C(C=C1C2=CC=C(C=C2)S(=O)(=O)O)C3=CC=C(C=C3)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,(H2,30,31,32,33,34,35)/p+1