2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]sulfanylethanoate

Systemtic Name: 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]sulfanylethanoate Openeye Name: 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxo-ethyl]sulfanylacetate CAS Name: 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-oxoethyl]thio]acetate IUPAC Name: 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]sulfanylacetate Traditional Name: 2-[[2-keto-2-(4-piperonylpiperazin-4-ium-1-yl)ethyl]thio]acetate Formula: C16H20N2O5S MolecularWeight: 352.4054

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H20N2O5S/c19-15(9-24-10-16(20)21)18-5-3-17(4-6-18)8-12-1-2-13-14(7-12)23-11-22-13/h1-2,7H,3-6,8-11H2,(H,20,21)