3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]sulfonyl]benzoate IUPAC Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 3-(4-piperonylpiperazin-4-ium-1-yl)sulfonylbenzoate Formula: C19H20N2O6S MolecularWeight: 404.4369

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)S(=O)(=O)C4=CC=CC(=C4)C(=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)S(=O)(=O)C4=CC=CC(=C4)C(=O)[O-]

InChI

InChI=1S/C19H20N2O6S/c22-19(23)15-2-1-3-16(11-15)28(24,25)21-8-6-20(7-9-21)12-14-4-5-17-18(10-14)27-13-26-17/h1-5,10-11H,6-9,12-13H2,(H,22,23)