2-[4-[[2-butyl-6-methyl-1-(2-methylpropanoylamino)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoate

Systemtic Name: 2-[4-[[2-butyl-6-methyl-1-(2-methylpropanoylamino)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoate Openeye Name: 2-[4-[[2-butyl-6-methyl-1-(2-methylpropanoylamino)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoate CAS Name: 2-[4-[[2-butyl-6-methyl-1-[(2-methyl-1-oxopropyl)amino]-1-benzimidazol-1-iumyl]methyl]phenyl]benzoate IUPAC Name: 2-[4-[[2-butyl-6-methyl-1-(2-methylpropanoylamino)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoate Traditional Name: 2-[4-[[2-butyl-1-(isobutyrylamino)-6-methyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoate Formula: C30H33N3O3 MolecularWeight: 483.60132

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C30H33N3O3/c1-5-6-11-28-31-26-17-12-21(4)18-27(26)33(28,32-29(34)20(2)3)19-22-13-15-23(16-14-22)24-9-7-8-10-25(24)30(35)36/h7-10,12-18,20H,5-6,11,19H2,1-4H3,(H-,32,34,35,36)