phenyl 2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanesulfonate

Systemtic Name: phenyl 2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanesulfonate Openeye Name: phenyl 2-[4-(o-tolylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate CAS Name: 2-[4-[(2-methylphenyl)methyl]-1-piperazine-1,4-diiumyl]ethanesulfonic acid phenyl ester IUPAC Name: phenyl 2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanesulfonate Traditional Name: 2-[4-(2-methylbenzyl)piperazine-1,4-diium-1-yl]ethanesulfonic acid phenyl ester Formula: C20H28N2O3S+2 MolecularWeight: 376.51292

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CC[NH+](CC2)CCS(=O)(=O)OC3=CC=CC=C3

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CC[NH+](CC2)CCS(=O)(=O)OC3=CC=CC=C3

InChI

InChI=1S/C20H26N2O3S/c1-18-7-5-6-8-19(18)17-22-13-11-21(12-14-22)15-16-26(23,24)25-20-9-3-2-4-10-20/h2-10H,11-17H2,1H3/p+2