4-methyl-3-piperazin-4-ium-1-ylsulfonyl-benzoate

Systemtic Name: 4-methyl-3-piperazin-4-ium-1-ylsulfonyl-benzoate Openeye Name: 4-methyl-3-piperazin-4-ium-1-ylsulfonyl-benzoate CAS Name: 4-methyl-3-(1-piperazin-4-iumylsulfonyl)benzoate IUPAC Name: 4-methyl-3-piperazin-4-ium-1-ylsulfonylbenzoate Traditional Name: 4-methyl-3-piperazin-4-ium-1-ylsulfonyl-benzoate Formula: C12H16N2O4S MolecularWeight: 284.33144

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)[O-])S(=O)(=O)N2CC[NH2+]CC2

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)[O-])S(=O)(=O)N2CC[NH2+]CC2

InChI

InChI=1S/C12H16N2O4S/c1-9-2-3-10(12(15)16)8-11(9)19(17,18)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3,(H,15,16)