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

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chlorophenyl)sulfanyl-ethanone Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chlorophenyl)sulfanyl-ethanone CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-[(4-chlorophenyl)thio]ethanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chlorophenyl)sulfanylethanone Traditional Name: 2-[(4-chlorophenyl)thio]-1-(4-piperonylpiperazin-4-ium-1-yl)ethanone Formula: C20H22ClN2O3S+ MolecularWeight: 405.91828

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CSC4=CC=C(C=C4)Cl

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CSC4=CC=C(C=C4)Cl

InChI

InChI=1S/C20H21ClN2O3S/c21-16-2-4-17(5-3-16)27-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)26-14-25-18/h1-6,11H,7-10,12-14H2/p+1