3-[2-butyl-1-(3-oxidanylidene-1H-isoindol-2-yl)benzimidazol-1-ium-1-yl]-2-methyl-6-phenyl-benzoic acid

Systemtic Name: 3-[2-butyl-1-(3-oxidanylidene-1H-isoindol-2-yl)benzimidazol-1-ium-1-yl]-2-methyl-6-phenyl-benzoic acid Openeye Name: 3-[2-butyl-1-(1-oxoisoindolin-2-yl)benzimidazol-1-ium-1-yl]-2-methyl-6-phenyl-benzoic acid CAS Name: 3-[2-butyl-1-(3-oxo-1H-isoindol-2-yl)-1-benzimidazol-1-iumyl]-2-methyl-6-phenylbenzoic acid IUPAC Name: 3-[2-butyl-1-(3-oxo-1H-isoindol-2-yl)benzimidazol-1-ium-1-yl]-2-methyl-6-phenylbenzoic acid Traditional Name: 3-[2-butyl-1-(1-ketoisoindolin-2-yl)benzimidazol-1-ium-1-yl]-2-methyl-6-phenyl-benzoic acid Formula: C33H30N3O3+ MolecularWeight: 516.6096

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC2=CC=CC=C2[N+]1(C3=C(C(=C(C=C3)C4=CC=CC=C4)C(=O)O)C)N5CC6=CC=CC=C6C5=O

Isomeric SMILES

CCCCC1=NC2=CC=CC=C2[N+]1(C3=C(C(=C(C=C3)C4=CC=CC=C4)C(=O)O)C)N5CC6=CC=CC=C6C5=O

InChI

InChI=1S/C33H29N3O3/c1-3-4-18-30-34-27-16-10-11-17-29(27)36(30,35-21-24-14-8-9-15-26(24)32(35)37)28-20-19-25(23-12-6-5-7-13-23)31(22(28)2)33(38)39/h5-17,19-20H,3-4,18,21H2,1-2H3/p+1