(E)-2-(1-methylpyrrolidin-1-ium-1-yl)-4-phenyl-but-3-enenitrile; methyl sulfate

Systemtic Name: (E)-2-(1-methylpyrrolidin-1-ium-1-yl)-4-phenyl-but-3-enenitrile; methyl sulfate Openeye Name: (E)-2-(1-methylpyrrolidin-1-ium-1-yl)-4-phenyl-but-3-enenitrile; methyl sulfate CAS Name: (E)-2-(1-methyl-1-pyrrolidin-1-iumyl)-4-phenyl-3-butenenitrile; methyl sulfate IUPAC Name: (E)-2-(1-methylpyrrolidin-1-ium-1-yl)-4-phenylbut-3-enenitrile; methyl sulfate Traditional Name: (E)-2-(1-methylpyrrolidin-1-ium-1-yl)-4-phenyl-but-3-enenitrile; methyl sulfate Formula: C16H22N2O4S MolecularWeight: 338.42188

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCCC1)C(C=CC2=CC=CC=C2)C#N.COS(=O)(=O)[O-]

Isomeric SMILES

C[N+]1(CCCC1)C(/C=C/C2=CC=CC=C2)C#N.COS(=O)(=O)[O-]

InChI

InChI=1S/C15H19N2.CH4O4S/c1-17(11-5-6-12-17)15(13-16)10-9-14-7-3-2-4-8-14;1-5-6(2,3)4/h2-4,7-10,15H,5-6,11-12H2,1H3;1H3,(H,2,3,4)/q+1;/p-1/b10-9+;