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

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-chlorophenyl)sulfanyl-propan-1-one Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-chlorophenyl)sulfanyl-propan-1-one CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-3-[(4-chlorophenyl)thio]-1-propanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one Traditional Name: 3-[(4-chlorophenyl)thio]-1-(4-piperonylpiperazin-4-ium-1-yl)propan-1-one 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)CCSC4=CC=C(C=C4)Cl

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CCSC4=CC=C(C=C4)Cl

InChI

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