2-[4-[(4-isoquinolin-3-yl-1-methyl-2-propyl-benzimidazol-1-ium-1-yl)methyl]phenyl]benzoic acid

Systemtic Name: 2-[4-[(4-isoquinolin-3-yl-1-methyl-2-propyl-benzimidazol-1-ium-1-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[[4-(3-isoquinolyl)-1-methyl-2-propyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid CAS Name: 2-[4-[[4-(3-isoquinolinyl)-1-methyl-2-propyl-1-benzimidazol-1-iumyl]methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(4-isoquinolin-3-yl-1-methyl-2-propylbenzimidazol-1-ium-1-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[[4-(3-isoquinolyl)-1-methyl-2-propyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid Formula: C34H30N3O2+ MolecularWeight: 512.6209

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NC2=C(C=CC=C2[N+]1(C)CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C5=CC6=CC=CC=C6C=N5

Isomeric SMILES

CCCC1=NC2=C(C=CC=C2[N+]1(C)CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C5=CC6=CC=CC=C6C=N5

InChI

InChI=1S/C34H29N3O2/c1-3-9-32-36-33-29(30-20-25-10-4-5-11-26(25)21-35-30)14-8-15-31(33)37(32,2)22-23-16-18-24(19-17-23)27-12-6-7-13-28(27)34(38)39/h4-8,10-21H,3,9,22H2,1-2H3/p+1