1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(phenylmethylsulfanyl)ethanone

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(phenylmethylsulfanyl)ethanone Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-benzylsulfanyl-ethanone CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-(phenylmethylthio)ethanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-benzylsulfanylethanone Traditional Name: 2-(benzylthio)-1-(4-piperonylpiperazin-4-ium-1-yl)ethanone Formula: C21H25N2O3S+ MolecularWeight: 385.4998

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CSCC4=CC=CC=C4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CSCC4=CC=CC=C4

InChI

InChI=1S/C21H24N2O3S/c24-21(15-27-14-17-4-2-1-3-5-17)23-10-8-22(9-11-23)13-18-6-7-19-20(12-18)26-16-25-19/h1-7,12H,8-11,13-16H2/p+1