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

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(m-tolylmethylsulfanyl)ethanone CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-[(3-methylphenyl)methylthio]ethanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone Traditional Name: 2-[(3-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(=CC=C1)CSCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

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

InChI

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