2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]ethanone

Systemtic Name: 2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]ethanone Openeye Name: 2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]ethanone CAS Name: 2-(3-methylphenoxy)-1-[4-[[4-(methylthio)phenyl]methyl]-1-piperazin-4-iumyl]ethanone IUPAC Name: 2-(3-methylphenoxy)-1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium-1-yl]ethanone Traditional Name: 2-(3-methylphenoxy)-1-[4-[4-(methylthio)benzyl]piperazin-4-ium-1-yl]ethanone Formula: C21H27N2O2S+ MolecularWeight: 371.51628

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)SC

Isomeric SMILES

CC1=CC(=CC=C1)OCC(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)SC

InChI

InChI=1S/C21H26N2O2S/c1-17-4-3-5-19(14-17)25-16-21(24)23-12-10-22(11-13-23)15-18-6-8-20(26-2)9-7-18/h3-9,14H,10-13,15-16H2,1-2H3/p+1