2-methyl-3-[1-methyl-4-(1-phenethylimidazol-4-yl)-2-propyl-benzimidazol-1-ium-1-yl]-6-phenyl-benzoic acid

Systemtic Name: 2-methyl-3-[1-methyl-4-(1-phenethylimidazol-4-yl)-2-propyl-benzimidazol-1-ium-1-yl]-6-phenyl-benzoic acid Openeye Name: 2-methyl-3-[1-methyl-4-(1-phenethylimidazol-4-yl)-2-propyl-benzimidazol-1-ium-1-yl]-6-phenyl-benzoic acid CAS Name: 2-methyl-3-[1-methyl-4-(1-phenethyl-4-imidazolyl)-2-propyl-1-benzimidazol-1-iumyl]-6-phenylbenzoic acid IUPAC Name: 2-methyl-3-[1-methyl-4-(1-phenethylimidazol-4-yl)-2-propylbenzimidazol-1-ium-1-yl]-6-phenylbenzoic acid Traditional Name: 2-methyl-3-[1-methyl-4-(1-phenethylimidazol-4-yl)-2-propyl-benzimidazol-1-ium-1-yl]-6-phenyl-benzoic acid Formula: C36H35N4O2+ MolecularWeight: 555.6887

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NC2=C(C=CC=C2[N+]1(C)C3=C(C(=C(C=C3)C4=CC=CC=C4)C(=O)O)C)C5=CN(C=N5)CCC6=CC=CC=C6

Isomeric SMILES

CCCC1=NC2=C(C=CC=C2[N+]1(C)C3=C(C(=C(C=C3)C4=CC=CC=C4)C(=O)O)C)C5=CN(C=N5)CCC6=CC=CC=C6

InChI

InChI=1S/C36H34N4O2/c1-4-12-33-38-35-29(30-23-39(24-37-30)22-21-26-13-7-5-8-14-26)17-11-18-32(35)40(33,3)31-20-19-28(27-15-9-6-10-16-27)34(25(31)2)36(41)42/h5-11,13-20,23-24H,4,12,21-22H2,1-3H3/p+1