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

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-ethanone Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dimethylphenyl)sulfanyl-ethanone CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-[(2,4-dimethylphenyl)thio]ethanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone Traditional Name: 2-[(2,4-dimethylphenyl)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)SCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C

Isomeric SMILES

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

InChI

InChI=1S/C22H26N2O3S/c1-16-3-6-21(17(2)11-16)28-14-22(25)24-9-7-23(8-10-24)13-18-4-5-19-20(12-18)27-15-26-19/h3-6,11-12H,7-10,13-15H2,1-2H3/p+1