tert-butyl 2-[4-[[1-methyl-4-(1-methylimidazol-4-yl)-2-propyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoate

Systemtic Name: tert-butyl 2-[4-[[1-methyl-4-(1-methylimidazol-4-yl)-2-propyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoate Openeye Name: tert-butyl 2-[4-[[1-methyl-4-(1-methylimidazol-4-yl)-2-propyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoate CAS Name: 2-[4-[[1-methyl-4-(1-methyl-4-imidazolyl)-2-propyl-1-benzimidazol-1-iumyl]methyl]phenyl]benzoic acid tert-butyl ester IUPAC Name: tert-butyl 2-[4-[[1-methyl-4-(1-methylimidazol-4-yl)-2-propylbenzimidazol-1-ium-1-yl]methyl]phenyl]benzoate Traditional Name: 2-[4-[[1-methyl-4-(1-methylimidazol-4-yl)-2-propyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid tert-butyl ester Formula: C33H37N4O2+ MolecularWeight: 521.67248

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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)OC(C)(C)C)C5=CN(C=N5)C

Isomeric SMILES

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

InChI

InChI=1S/C33H37N4O2/c1-7-11-30-35-31-27(28-20-36(5)22-34-28)14-10-15-29(31)37(30,6)21-23-16-18-24(19-17-23)25-12-8-9-13-26(25)32(38)39-33(2,3)4/h8-10,12-20,22H,7,11,21H2,1-6H3/q+1