2-[4-[[2-butyl-4-(2,2-dimethylpropanoylamino)-1-methyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid

Systemtic Name: 2-[4-[[2-butyl-4-(2,2-dimethylpropanoylamino)-1-methyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid Openeye Name: 2-[4-[[2-butyl-4-(2,2-dimethylpropanoylamino)-1-methyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid CAS Name: 2-[4-[[2-butyl-4-[(2,2-dimethyl-1-oxopropyl)amino]-1-methyl-1-benzimidazol-1-iumyl]methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[[2-butyl-4-(2,2-dimethylpropanoylamino)-1-methylbenzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid Traditional Name: 2-[4-[[2-butyl-1-methyl-4-(pivaloylamino)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid Formula: C31H36N3O3+ MolecularWeight: 498.63584

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C31H35N3O3/c1-6-7-15-27-33-28-25(32-30(37)31(2,3)4)13-10-14-26(28)34(27,5)20-21-16-18-22(19-17-21)23-11-8-9-12-24(23)29(35)36/h8-14,16-19H,6-7,15,20H2,1-5H3,(H-,32,35,36,37)/p+1