cyanomethyl-[cyano(phenyl)methyl]-dimethyl-azanium; methyl sulfate

Systemtic Name: cyanomethyl-[cyano(phenyl)methyl]-dimethyl-azanium; methyl sulfate Openeye Name: cyanomethyl-[cyano(phenyl)methyl]-dimethyl-ammonium; methyl sulfate CAS Name: cyanomethyl-[cyano(phenyl)methyl]-dimethylammonium; methyl sulfate IUPAC Name: cyanomethyl-[cyano(phenyl)methyl]-dimethylazanium; methyl sulfate Traditional Name: cyanomethyl-[cyano(phenyl)methyl]-dimethyl-ammonium; methyl sulfate Formula: C13H17N3O4S MolecularWeight: 311.35678

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H14N3.CH4O4S/c1-15(2,9-8-13)12(10-14)11-6-4-3-5-7-11;1-5-6(2,3)4/h3-7,12H,9H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1