2-methylbenzenesulfonate; 2-(1-methylpiperazin-1-ium-1-yl)ethanenitrile

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1S(=O)(=O)[O-].C[N+]1(CCNCC1)CC#N

Isomeric SMILES

CC1=CC=CC=C1S(=O)(=O)[O-].C[N+]1(CCNCC1)CC#N

InChI

InChI=1S/C7H14N3.C7H8O3S/c1-10(5-2-8)6-3-9-4-7-10;1-6-4-2-3-5-7(6)11(8,9)10/h9H,3-7H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1