methyl 3-[[3-(2-cyanoethyl)-5-phenyl-imidazol-3-ium-1-yl]methyl]benzoate bromide

Systemtic Name: methyl 3-[[3-(2-cyanoethyl)-5-phenyl-imidazol-3-ium-1-yl]methyl]benzoate bromide Openeye Name: methyl 3-[[3-(2-cyanoethyl)-5-phenyl-imidazol-3-ium-1-yl]methyl]benzoate bromide CAS Name: 3-[[3-(2-cyanoethyl)-5-phenyl-1-imidazol-3-iumyl]methyl]benzoic acid methyl ester bromide IUPAC Name: methyl 3-[[3-(2-cyanoethyl)-5-phenylimidazol-3-ium-1-yl]methyl]benzoate bromide Traditional Name: 3-[[3-(2-cyanoethyl)-5-phenyl-imidazol-3-ium-1-yl]methyl]benzoic acid methyl ester bromide Formula: C21H20BrN3O2 MolecularWeight: 426.3064

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)CN2C=[N+](C=C2C3=CC=CC=C3)CCC#N.[Br-]

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)CN2C=[N+](C=C2C3=CC=CC=C3)CCC#N.[Br-]

InChI

InChI=1S/C21H20N3O2.BrH/c1-26-21(25)19-10-5-7-17(13-19)14-24-16-23(12-6-11-22)15-20(24)18-8-3-2-4-9-18;/h2-5,7-10,13,15-16H,6,12,14H2,1H3;1H/q+1;/p-1