phenyl 2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanesulfonate

Systemtic Name: phenyl 2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanesulfonate Openeye Name: phenyl 2-[4-(m-tolylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate CAS Name: 2-[4-[(3-methylphenyl)methyl]-1-piperazine-1,4-diiumyl]ethanesulfonic acid phenyl ester IUPAC Name: phenyl 2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanesulfonate Traditional Name: 2-[4-(3-methylbenzyl)piperazine-1,4-diium-1-yl]ethanesulfonic acid phenyl ester Formula: C20H28N2O3S+2 MolecularWeight: 376.51292

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C[NH+]2CC[NH+](CC2)CCS(=O)(=O)OC3=CC=CC=C3

Isomeric SMILES

CC1=CC(=CC=C1)C[NH+]2CC[NH+](CC2)CCS(=O)(=O)OC3=CC=CC=C3

InChI

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