4-[[4-[2-(4-methylphenyl)sulfanylethyl]piperazine-1,4-diium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[2-(4-methylphenyl)sulfanylethyl]piperazine-1,4-diium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[2-(p-tolylsulfanyl)ethyl]piperazine-1,4-diium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[2-[(4-methylphenyl)thio]ethyl]-1-piperazine-1,4-diiumyl]methyl]benzonitrile IUPAC Name: 4-[[4-[2-(4-methylphenyl)sulfanylethyl]piperazine-1,4-diium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[2-(p-tolylthio)ethyl]piperazine-1,4-diium-1-yl]methyl]benzonitrile Formula: C21H27N3S+2 MolecularWeight: 353.52418

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCC[NH+]2CC[NH+](CC2)CC3=CC=C(C=C3)C#N

Isomeric SMILES

CC1=CC=C(C=C1)SCC[NH+]2CC[NH+](CC2)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C21H25N3S/c1-18-2-8-21(9-3-18)25-15-14-23-10-12-24(13-11-23)17-20-6-4-19(16-22)5-7-20/h2-9H,10-15,17H2,1H3/p+2