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

Systemtic Name: 2-[4-[[2-butyl-1-methyl-4-(phenylcarbamoylamino)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid Openeye Name: 2-[4-[[2-butyl-1-methyl-4-(phenylcarbamoylamino)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid CAS Name: 2-[4-[[4-[[anilino(oxo)methyl]amino]-2-butyl-1-methyl-1-benzimidazol-1-iumyl]methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[[2-butyl-1-methyl-4-(phenylcarbamoylamino)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid Traditional Name: 2-[4-[[2-butyl-1-methyl-4-(phenylcarbamoylamino)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid Formula: C33H33N4O3+ MolecularWeight: 533.64012

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC2=C(C=CC=C2[N+]1(C)CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)NC(=O)NC5=CC=CC=C5

Isomeric SMILES

CCCCC1=NC2=C(C=CC=C2[N+]1(C)CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)NC(=O)NC5=CC=CC=C5

InChI

InChI=1S/C33H32N4O3/c1-3-4-17-30-36-31-28(35-33(40)34-25-11-6-5-7-12-25)15-10-16-29(31)37(30,2)22-23-18-20-24(21-19-23)26-13-8-9-14-27(26)32(38)39/h5-16,18-21H,3-4,17,22H2,1-2H3,(H2-,34,35,38,39,40)/p+1