2-[4-[[2-butyl-1-(4-oxidanyl-4-oxidanylidene-butanoyl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid

Systemtic Name: 2-[4-[[2-butyl-1-(4-oxidanyl-4-oxidanylidene-butanoyl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid Openeye Name: 2-[4-[[2-butyl-1-(4-hydroxy-4-oxo-butanoyl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid CAS Name: 2-[4-[[2-butyl-1-(4-hydroxy-1,4-dioxobutyl)-1-benzimidazol-1-iumyl]methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[[2-butyl-1-(4-hydroxy-4-oxobutanoyl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid Traditional Name: 2-[4-[[2-butyl-1-(4-hydroxy-4-keto-butanoyl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid Formula: C29H29N2O5+ MolecularWeight: 485.55096

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC2=CC=CC=C2[N+]1(CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C(=O)CCC(=O)O

Isomeric SMILES

CCCCC1=NC2=CC=CC=C2[N+]1(CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C(=O)CCC(=O)O

InChI

InChI=1S/C29H28N2O5/c1-2-3-12-26-30-24-10-6-7-11-25(24)31(26,27(32)17-18-28(33)34)19-20-13-15-21(16-14-20)22-8-4-5-9-23(22)29(35)36/h4-11,13-16H,2-3,12,17-19H2,1H3,(H-,33,34,35,36)/p+1