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

Systemtic Name: 2-[4-[(1-isoquinolin-3-yl-2-propyl-benzimidazol-1-ium-1-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[[1-(3-isoquinolyl)-2-propyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid CAS Name: 2-[4-[[1-(3-isoquinolinyl)-2-propyl-1-benzimidazol-1-iumyl]methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(1-isoquinolin-3-yl-2-propylbenzimidazol-1-ium-1-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[[1-(3-isoquinolyl)-2-propyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid Formula: C33H28N3O2+ MolecularWeight: 498.59432

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C33H27N3O2/c1-2-9-31-35-29-14-7-8-15-30(29)36(31,32-20-25-10-3-4-11-26(25)21-34-32)22-23-16-18-24(19-17-23)27-12-5-6-13-28(27)33(37)38/h3-8,10-21H,2,9,22H2,1H3/p+1