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

Systemtic Name: 3-[2-butyl-1-[cyclohexylcarbamoyl-(phenylmethyl)amino]benzimidazol-1-ium-1-yl]-2-methyl-6-phenyl-benzoic acid Openeye Name: 3-[1-[benzyl(cyclohexylcarbamoyl)amino]-2-butyl-benzimidazol-1-ium-1-yl]-2-methyl-6-phenyl-benzoic acid CAS Name: 3-[2-butyl-1-[[(cyclohexylamino)-oxomethyl]-(phenylmethyl)amino]-1-benzimidazol-1-iumyl]-2-methyl-6-phenylbenzoic acid IUPAC Name: 3-[1-[benzyl(cyclohexylcarbamoyl)amino]-2-butylbenzimidazol-1-ium-1-yl]-2-methyl-6-phenylbenzoic acid Traditional Name: 3-[1-[benzyl(cyclohexylcarbamoyl)amino]-2-butyl-benzimidazol-1-ium-1-yl]-2-methyl-6-phenyl-benzoic acid Formula: C39H43N4O3+ MolecularWeight: 615.78372

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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)N(CC5=CC=CC=C5)C(=O)NC6CCCCC6

Isomeric SMILES

CCCCC1=NC2=CC=CC=C2[N+]1(C3=C(C(=C(C=C3)C4=CC=CC=C4)C(=O)O)C)N(CC5=CC=CC=C5)C(=O)NC6CCCCC6

InChI

InChI=1S/C39H42N4O3/c1-3-4-24-36-41-33-22-14-15-23-35(33)43(36,34-26-25-32(30-18-10-6-11-19-30)37(28(34)2)38(44)45)42(27-29-16-8-5-9-17-29)39(46)40-31-20-12-7-13-21-31/h5-6,8-11,14-19,22-23,25-26,31H,3-4,7,12-13,20-21,24,27H2,1-2H3,(H-,40,44,45,46)/p+1