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

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanyl-ethanone Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-ethanone CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-[(1-oxido-2-pyridin-1-iumyl)thio]ethanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone Traditional Name: 2-[(1-oxidopyridin-1-ium-2-yl)thio]-1-(4-piperonylpiperazin-4-ium-1-yl)ethanone Formula: C19H22N3O4S+ MolecularWeight: 388.46068

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CSC4=CC=CC=[N+]4[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CSC4=CC=CC=[N+]4[O-]

InChI

InChI=1S/C19H21N3O4S/c23-18(13-27-19-3-1-2-6-22(19)24)21-9-7-20(8-10-21)12-15-4-5-16-17(11-15)26-14-25-16/h1-6,11H,7-10,12-14H2/p+1