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

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-[(3-chlorophenyl)methylthio]ethanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone Traditional Name: 2-[(3-chlorobenzyl)thio]-1-(4-piperonylpiperazin-4-ium-1-yl)ethanone Formula: C21H24ClN2O3S+ MolecularWeight: 419.94486

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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)Cl

Isomeric SMILES

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

InChI

InChI=1S/C21H23ClN2O3S/c22-18-3-1-2-17(10-18)13-28-14-21(25)24-8-6-23(7-9-24)12-16-4-5-19-20(11-16)27-15-26-19/h1-5,10-11H,6-9,12-15H2/p+1