phenyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate

Systemtic Name: phenyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate Openeye Name: phenyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazine-1,4-diiumyl]ethanesulfonic acid phenyl ester IUPAC Name: phenyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate Traditional Name: 2-(4-piperonylpiperazine-1,4-diium-1-yl)ethanesulfonic acid phenyl ester Formula: C20H26N2O5S+2 MolecularWeight: 406.49584

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CC[NH+]1CCS(=O)(=O)OC2=CC=CC=C2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C1C[NH+](CC[NH+]1CCS(=O)(=O)OC2=CC=CC=C2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H24N2O5S/c23-28(24,27-18-4-2-1-3-5-18)13-12-21-8-10-22(11-9-21)15-17-6-7-19-20(14-17)26-16-25-19/h1-7,14H,8-13,15-16H2/p+2