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

Systemtic Name: 2-[4-[[2-butyl-1-[2-(2-carboxycyclohexyl)ethanoylamino]benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid Openeye Name: 2-[4-[[2-butyl-1-[[2-(2-carboxycyclohexyl)acetyl]amino]benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid CAS Name: 2-[4-[[2-butyl-1-[[2-(2-carboxycyclohexyl)-1-oxoethyl]amino]-1-benzimidazol-1-iumyl]methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[[2-butyl-1-[[2-(2-carboxycyclohexyl)acetyl]amino]benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid Traditional Name: 2-[4-[[2-butyl-1-[[2-(2-carboxycyclohexyl)acetyl]amino]benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid Formula: C34H38N3O5+ MolecularWeight: 568.68262

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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=C4C(=O)O)NC(=O)CC5CCCCC5C(=O)O

Isomeric SMILES

CCCCC1=NC2=CC=CC=C2[N+]1(CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)NC(=O)CC5CCCCC5C(=O)O

InChI

InChI=1S/C34H37N3O5/c1-2-3-16-31-35-29-14-8-9-15-30(29)37(31,36-32(38)21-25-10-4-5-12-27(25)33(39)40)22-23-17-19-24(20-18-23)26-11-6-7-13-28(26)34(41)42/h6-9,11,13-15,17-20,25,27H,2-5,10,12,16,21-22H2,1H3,(H2-,36,38,39,40,41,42)/p+1