1-[(3-methylphenyl)methyl]-4-methylsulfonyl-piperazin-1-ium

Systemtic Name: 1-[(3-methylphenyl)methyl]-4-methylsulfonyl-piperazin-1-ium Openeye Name: 1-methylsulfonyl-4-(m-tolylmethyl)piperazin-4-ium CAS Name: 1-[(3-methylphenyl)methyl]-4-methylsulfonylpiperazin-1-ium IUPAC Name: 1-[(3-methylphenyl)methyl]-4-methylsulfonylpiperazin-1-ium Traditional Name: 1-mesyl-4-(3-methylbenzyl)piperazin-4-ium Formula: C13H21N2O2S+ MolecularWeight: 269.38304

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)S(=O)(=O)C

Isomeric SMILES

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)S(=O)(=O)C

InChI

InChI=1S/C13H20N2O2S/c1-12-4-3-5-13(10-12)11-14-6-8-15(9-7-14)18(2,16)17/h3-5,10H,6-9,11H2,1-2H3/p+1