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

Systemtic Name: 2-[4-[(4-isoquinolin-1-yl-1-methyl-2-propyl-benzimidazol-1-ium-1-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[[4-(1-isoquinolyl)-1-methyl-2-propyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid CAS Name: 2-[4-[[4-(1-isoquinolinyl)-1-methyl-2-propyl-1-benzimidazol-1-iumyl]methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(4-isoquinolin-1-yl-1-methyl-2-propylbenzimidazol-1-ium-1-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[[4-(1-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=NC=CC6=CC=CC=C65

Isomeric SMILES

CCCC1=NC2=C(C=CC=C2[N+]1(C)CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C5=NC=CC6=CC=CC=C65

InChI

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