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

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(p-tolylmethylsulfanyl)ethanone CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-[(4-methylphenyl)methylthio]ethanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone Traditional Name: 2-[(4-methylbenzyl)thio]-1-(4-piperonylpiperazin-4-ium-1-yl)ethanone Formula: C22H27N2O3S+ MolecularWeight: 399.52638

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CSCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC1=CC=C(C=C1)CSCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H26N2O3S/c1-17-2-4-18(5-3-17)14-28-15-22(25)24-10-8-23(9-11-24)13-19-6-7-20-21(12-19)27-16-26-20/h2-7,12H,8-11,13-16H2,1H3/p+1