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

Systemtic Name: 3-[2-butyl-1-(dimethylcarbamoylamino)benzimidazol-1-ium-1-yl]-2-methyl-6-phenyl-benzoic acid Openeye Name: 3-[2-butyl-1-(dimethylcarbamoylamino)benzimidazol-1-ium-1-yl]-2-methyl-6-phenyl-benzoic acid CAS Name: 3-[2-butyl-1-[[dimethylamino(oxo)methyl]amino]-1-benzimidazol-1-iumyl]-2-methyl-6-phenylbenzoic acid IUPAC Name: 3-[2-butyl-1-(dimethylcarbamoylamino)benzimidazol-1-ium-1-yl]-2-methyl-6-phenylbenzoic acid Traditional Name: 3-[2-butyl-1-(dimethylcarbamoylamino)benzimidazol-1-ium-1-yl]-2-methyl-6-phenyl-benzoic acid Formula: C28H31N4O3+ MolecularWeight: 471.57074

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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)NC(=O)N(C)C

Isomeric SMILES

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

InChI

InChI=1S/C28H30N4O3/c1-5-6-16-25-29-22-14-10-11-15-24(22)32(25,30-28(35)31(3)4)23-18-17-21(20-12-8-7-9-13-20)26(19(23)2)27(33)34/h7-15,17-18H,5-6,16H2,1-4H3,(H-,30,33,34,35)/p+1