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

Systemtic Name: 5-[[2-butyl-1-[ethoxycarbonyl(methyl)amino]benzimidazol-1-ium-1-yl]methyl]-2-phenyl-benzoic acid Openeye Name: 5-[[2-butyl-1-[ethoxycarbonyl(methyl)amino]benzimidazol-1-ium-1-yl]methyl]-2-phenyl-benzoic acid CAS Name: 5-[[2-butyl-1-[ethoxycarbonyl(methyl)amino]-1-benzimidazol-1-iumyl]methyl]-2-phenylbenzoic acid IUPAC Name: 5-[[2-butyl-1-[ethoxycarbonyl(methyl)amino]benzimidazol-1-ium-1-yl]methyl]-2-phenylbenzoic acid Traditional Name: 5-[[2-butyl-1-[carbethoxy(methyl)amino]benzimidazol-1-ium-1-yl]methyl]-2-phenyl-benzoic acid Formula: C29H32N3O4+ MolecularWeight: 486.58208

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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(C)C(=O)OCC

Isomeric SMILES

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

InChI

InChI=1S/C29H31N3O4/c1-4-6-16-27-30-25-14-10-11-15-26(25)32(27,31(3)29(35)36-5-2)20-21-17-18-23(24(19-21)28(33)34)22-12-8-7-9-13-22/h7-15,17-19H,4-6,16,20H2,1-3H3/p+1