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

Systemtic Name: 3-[2-butyl-1-[hexylcarbamoyl-(phenylmethyl)amino]benzimidazol-1-ium-1-yl]-2-methyl-6-phenyl-benzoic acid Openeye Name: 3-[1-[benzyl(hexylcarbamoyl)amino]-2-butyl-benzimidazol-1-ium-1-yl]-2-methyl-6-phenyl-benzoic acid CAS Name: 3-[2-butyl-1-[[(hexylamino)-oxomethyl]-(phenylmethyl)amino]-1-benzimidazol-1-iumyl]-2-methyl-6-phenylbenzoic acid IUPAC Name: 3-[1-[benzyl(hexylcarbamoyl)amino]-2-butylbenzimidazol-1-ium-1-yl]-2-methyl-6-phenylbenzoic acid Traditional Name: 3-[1-[benzyl(hexylcarbamoyl)amino]-2-butyl-benzimidazol-1-ium-1-yl]-2-methyl-6-phenyl-benzoic acid Formula: C39H45N4O3+ MolecularWeight: 617.7996

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCNC(=O)N(CC1=CC=CC=C1)[N+]2(C3=CC=CC=C3N=C2CCCC)C4=C(C(=C(C=C4)C5=CC=CC=C5)C(=O)O)C

Isomeric SMILES

CCCCCCNC(=O)N(CC1=CC=CC=C1)[N+]2(C3=CC=CC=C3N=C2CCCC)C4=C(C(=C(C=C4)C5=CC=CC=C5)C(=O)O)C

InChI

InChI=1S/C39H44N4O3/c1-4-6-8-17-27-40-39(46)42(28-30-18-11-9-12-19-30)43(35-23-16-15-22-33(35)41-36(43)24-7-5-2)34-26-25-32(31-20-13-10-14-21-31)37(29(34)3)38(44)45/h9-16,18-23,25-26H,4-8,17,24,27-28H2,1-3H3,(H-,40,44,45,46)/p+1