methyl 3-[[3-(2-cyanoethyl)-5-(4-iodophenyl)imidazol-3-ium-1-yl]methyl]benzoate bromide

Systemtic Name: methyl 3-[[3-(2-cyanoethyl)-5-(4-iodophenyl)imidazol-3-ium-1-yl]methyl]benzoate bromide Openeye Name: methyl 3-[[3-(2-cyanoethyl)-5-(4-iodophenyl)imidazol-3-ium-1-yl]methyl]benzoate bromide CAS Name: 3-[[3-(2-cyanoethyl)-5-(4-iodophenyl)-1-imidazol-3-iumyl]methyl]benzoic acid methyl ester bromide IUPAC Name: methyl 3-[[3-(2-cyanoethyl)-5-(4-iodophenyl)imidazol-3-ium-1-yl]methyl]benzoate bromide Traditional Name: 3-[[3-(2-cyanoethyl)-5-(4-iodophenyl)imidazol-3-ium-1-yl]methyl]benzoic acid methyl ester bromide Formula: C21H19BrIN3O2 MolecularWeight: 552.20293

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H19IN3O2.BrH/c1-27-21(26)18-5-2-4-16(12-18)13-25-15-24(11-3-10-23)14-20(25)17-6-8-19(22)9-7-17;/h2,4-9,12,14-15H,3,11,13H2,1H3;1H/q+1;/p-1