1-(4-methylsulfonylphenyl)sulfonyl-2-octyl-piperazin-4-ium chloride

Systemtic Name: 1-(4-methylsulfonylphenyl)sulfonyl-2-octyl-piperazin-4-ium chloride Openeye Name: 1-(4-methylsulfonylphenyl)sulfonyl-2-octyl-piperazin-4-ium chloride CAS Name: 1-(4-methylsulfonylphenyl)sulfonyl-2-octylpiperazin-4-ium chloride IUPAC Name: 1-(4-methylsulfonylphenyl)sulfonyl-2-octylpiperazin-4-ium chloride Traditional Name: 1-(4-mesylphenyl)sulfonyl-2-octyl-piperazin-4-ium chloride Formula: C19H33ClN2O4S2 MolecularWeight: 453.05932

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1C[NH2+]CCN1S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)C.[Cl-]

Isomeric SMILES

CCCCCCCCC1C[NH2+]CCN1S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)C.[Cl-]

InChI

InChI=1S/C19H32N2O4S2.ClH/c1-3-4-5-6-7-8-9-17-16-20-14-15-21(17)27(24,25)19-12-10-18(11-13-19)26(2,22)23;/h10-13,17,20H,3-9,14-16H2,1-2H3;1H