calcium 5-methyl-2-piperazin-1-yl-benzenesulfonate

Systemtic Name: calcium 5-methyl-2-piperazin-1-yl-benzenesulfonate Openeye Name: calcium 5-methyl-2-piperazin-1-yl-benzenesulfonate CAS Name: calcium 5-methyl-2-(1-piperazinyl)benzenesulfonate IUPAC Name: calcium 5-methyl-2-piperazin-1-ylbenzenesulfonate Traditional Name: calcium 5-methyl-2-piperazino-besylate Formula: C22H30CaN4O6S2 MolecularWeight: 550.7048

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)N2CCNCC2)S(=O)(=O)[O-].CC1=CC(=C(C=C1)N2CCNCC2)S(=O)(=O)[O-].[Ca+2]

Isomeric SMILES

CC1=CC(=C(C=C1)N2CCNCC2)S(=O)(=O)[O-].CC1=CC(=C(C=C1)N2CCNCC2)S(=O)(=O)[O-].[Ca+2]

InChI

InChI=1S/2C11H16N2O3S.Ca/c2*1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13;/h2*2-3,8,12H,4-7H2,1H3,(H,14,15,16);/q;;+2/p-2