[azanylidynemethyl-(4-chlorophenyl)methyl]-(cyanomethyl)-dimethyl-azanium; methyl sulfate

Systemtic Name: [azanylidynemethyl-(4-chlorophenyl)methyl]-(cyanomethyl)-dimethyl-azanium; methyl sulfate Openeye Name: [(4-chlorophenyl)-(nitridomethyl)methyl]-(cyanomethyl)-dimethyl-ammonium; methyl sulfate CAS Name: [(4-chlorophenyl)-(nitrilomethyl)methyl]-(cyanomethyl)-dimethylammonium; methyl sulfate IUPAC Name: [azanylidynemethyl-(4-chlorophenyl)methyl]-(cyanomethyl)-dimethylazanium; methyl sulfate Traditional Name: [(4-chlorophenyl)-(nitrilomethyl)methyl]-(cyanomethyl)-dimethyl-ammonium; methyl sulfate Formula: C13H16ClN3O4S MolecularWeight: 346.794495

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(CC#N)C(C#N)C1=CC=C(C=C1)Cl.COS(=O)(=O)[O-]

Isomeric SMILES

C[N+](C)(CC#N)C([13C]#N)C1=CC=C(C=C1)Cl.COS(=O)(=O)[O-]

InChI

InChI=1S/C12H13ClN3.CH4O4S/c1-16(2,8-7-14)12(9-15)10-3-5-11(13)6-4-10;1-5-6(2,3)4/h3-6,12H,8H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1/i9+1;