4-[[4-[4-(methylsulfanylmethyl)phenyl]carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[4-(methylsulfanylmethyl)phenyl]carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[[4-[(methylthio)methyl]phenyl]-oxomethyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[4-[(methylthio)methyl]benzoyl]piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C21H24N3OS+ MolecularWeight: 366.49976

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Descriptors Computed from Structure

Canonical SMILES:

CSCC1=CC=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)C#N

Isomeric SMILES

CSCC1=CC=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C21H23N3OS/c1-26-16-19-6-8-20(9-7-19)21(25)24-12-10-23(11-13-24)15-18-4-2-17(14-22)3-5-18/h2-9H,10-13,15-16H2,1H3/p+1