5-[[2-butyl-1-[cyclohexylcarbamoyl(phenethyl)amino]benzimidazol-1-ium-1-yl]methyl]-2-phenyl-benzoic acid

Systemtic Name: 5-[[2-butyl-1-[cyclohexylcarbamoyl(phenethyl)amino]benzimidazol-1-ium-1-yl]methyl]-2-phenyl-benzoic acid Openeye Name: 5-[[2-butyl-1-[cyclohexylcarbamoyl(phenethyl)amino]benzimidazol-1-ium-1-yl]methyl]-2-phenyl-benzoic acid CAS Name: 5-[[2-butyl-1-[[(cyclohexylamino)-oxomethyl]-phenethylamino]-1-benzimidazol-1-iumyl]methyl]-2-phenylbenzoic acid IUPAC Name: 5-[[2-butyl-1-[cyclohexylcarbamoyl(phenethyl)amino]benzimidazol-1-ium-1-yl]methyl]-2-phenylbenzoic acid Traditional Name: 5-[[2-butyl-1-[cyclohexylcarbamoyl(phenethyl)amino]benzimidazol-1-ium-1-yl]methyl]-2-phenyl-benzoic acid Formula: C40H45N4O3+ MolecularWeight: 629.8103

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC2=CC=CC=C2[N+]1(CC3=CC(=C(C=C3)C4=CC=CC=C4)C(=O)O)N(CCC5=CC=CC=C5)C(=O)NC6CCCCC6

Isomeric SMILES

CCCCC1=NC2=CC=CC=C2[N+]1(CC3=CC(=C(C=C3)C4=CC=CC=C4)C(=O)O)N(CCC5=CC=CC=C5)C(=O)NC6CCCCC6

InChI

InChI=1S/C40H44N4O3/c1-2-3-23-38-42-36-21-13-14-22-37(36)44(38,29-31-24-25-34(35(28-31)39(45)46)32-17-9-5-10-18-32)43(27-26-30-15-7-4-8-16-30)40(47)41-33-19-11-6-12-20-33/h4-5,7-10,13-18,21-22,24-25,28,33H,2-3,6,11-12,19-20,23,26-27,29H2,1H3,(H-,41,45,46,47)/p+1