2-(4-methylpiperazin-4-ium-1-yl)ethanenitrile; phenylmethanesulfonate

Systemtic Name: 2-(4-methylpiperazin-4-ium-1-yl)ethanenitrile; phenylmethanesulfonate Openeye Name: 2-(4-methylpiperazin-4-ium-1-yl)acetonitrile; phenylmethanesulfonate CAS Name: 2-(4-methyl-1-piperazin-4-iumyl)acetonitrile; phenylmethanesulfonate IUPAC Name: 2-(4-methylpiperazin-4-ium-1-yl)acetonitrile; phenylmethanesulfonate Traditional Name: 2-(4-methylpiperazin-4-ium-1-yl)acetonitrile; phenylmethanesulfonate Formula: C14H21N3O3S MolecularWeight: 311.39984

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)CC#N.C1=CC=C(C=C1)CS(=O)(=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)CC#N.C1=CC=C(C=C1)CS(=O)(=O)[O-]

InChI

InChI=1S/C7H13N3.C7H8O3S/c1-9-4-6-10(3-2-8)7-5-9;8-11(9,10)6-7-4-2-1-3-5-7/h3-7H2,1H3;1-5H,6H2,(H,8,9,10)