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

Systemtic Name: 3-[1-(butanoylamino)-6-butyl-benzimidazol-1-ium-1-yl]-2-methyl-6-phenyl-benzoic acid Openeye Name: 3-[1-(butanoylamino)-6-butyl-benzimidazol-1-ium-1-yl]-2-methyl-6-phenyl-benzoic acid CAS Name: 3-[6-butyl-1-(1-oxobutylamino)-1-benzimidazol-1-iumyl]-2-methyl-6-phenylbenzoic acid IUPAC Name: 3-[1-(butanoylamino)-6-butylbenzimidazol-1-ium-1-yl]-2-methyl-6-phenylbenzoic acid Traditional Name: 3-(6-butyl-1-butyramido-benzimidazol-1-ium-1-yl)-2-methyl-6-phenyl-benzoic acid Formula: C29H32N3O3+ MolecularWeight: 470.58268

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC2=C(C=C1)N=C[N+]2(C3=C(C(=C(C=C3)C4=CC=CC=C4)C(=O)O)C)NC(=O)CCC

Isomeric SMILES

CCCCC1=CC2=C(C=C1)N=C[N+]2(C3=C(C(=C(C=C3)C4=CC=CC=C4)C(=O)O)C)NC(=O)CCC

InChI

InChI=1S/C29H31N3O3/c1-4-6-11-21-14-16-24-26(18-21)32(19-30-24,31-27(33)10-5-2)25-17-15-23(22-12-8-7-9-13-22)28(20(25)3)29(34)35/h7-9,12-19H,4-6,10-11H2,1-3H3,(H-,31,33,34,35)/p+1