4-[[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[[4-(methylthio)phenyl]methyl]-1-piperazine-1,4-diiumyl]methyl]benzonitrile IUPAC Name: 4-[[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[4-(methylthio)benzyl]piperazine-1,4-diium-1-yl]methyl]benzonitrile Formula: C20H25N3S+2 MolecularWeight: 339.4976

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C[NH+]2CC[NH+](CC2)CC3=CC=C(C=C3)C#N

Isomeric SMILES

CSC1=CC=C(C=C1)C[NH+]2CC[NH+](CC2)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C20H23N3S/c1-24-20-8-6-19(7-9-20)16-23-12-10-22(11-13-23)15-18-4-2-17(14-21)3-5-18/h2-9H,10-13,15-16H2,1H3/p+2