methyl 3-(2-cyanopropan-2-yl)-5-[[5-methyl-3-(triphenylmethyl)imidazol-3-ium-1-yl]methyl]benzoate bromide

Systemtic Name: methyl 3-(2-cyanopropan-2-yl)-5-[[5-methyl-3-(triphenylmethyl)imidazol-3-ium-1-yl]methyl]benzoate bromide Openeye Name: methyl 3-(1-cyano-1-methyl-ethyl)-5-[(5-methyl-3-trityl-imidazol-3-ium-1-yl)methyl]benzoate bromide CAS Name: 3-(2-cyanopropan-2-yl)-5-[[5-methyl-3-(triphenylmethyl)-1-imidazol-3-iumyl]methyl]benzoic acid methyl ester bromide IUPAC Name: methyl 3-(2-cyanopropan-2-yl)-5-[(5-methyl-3-tritylimidazol-3-ium-1-yl)methyl]benzoate bromide Traditional Name: 3-(1-cyano-1-methyl-ethyl)-5-[(5-methyl-3-trityl-imidazol-3-ium-1-yl)methyl]benzoic acid methyl ester bromide Formula: C36H34BrN3O2 MolecularWeight: 620.57806

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C[N+](=CN1CC2=CC(=CC(=C2)C(=O)OC)C(C)(C)C#N)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5.[Br-]

Isomeric SMILES

CC1=C[N+](=CN1CC2=CC(=CC(=C2)C(=O)OC)C(C)(C)C#N)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5.[Br-]

InChI

InChI=1S/C36H34N3O2.BrH/c1-27-23-39(26-38(27)24-28-20-29(34(40)41-4)22-33(21-28)35(2,3)25-37)36(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32;/h5-23,26H,24H2,1-4H3;1H/q+1;/p-1