(2S)-2-[4-[2-(3,4-dimethylphenyl)sulfanylethanoyl]piperazin-1-ium-1-yl]-2-phenyl-ethanenitrile

Systemtic Name: (2S)-2-[4-[2-(3,4-dimethylphenyl)sulfanylethanoyl]piperazin-1-ium-1-yl]-2-phenyl-ethanenitrile Openeye Name: (2S)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-2-phenyl-acetonitrile CAS Name: (2S)-2-[4-[2-[(3,4-dimethylphenyl)thio]-1-oxoethyl]-1-piperazin-1-iumyl]-2-phenylacetonitrile IUPAC Name: (2S)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-2-phenylacetonitrile Traditional Name: (2S)-2-[4-[2-[(3,4-dimethylphenyl)thio]acetyl]piperazin-1-ium-1-yl]-2-phenyl-acetonitrile Formula: C22H26N3OS+ MolecularWeight: 380.52634

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)SCC(=O)N2CC[NH+](CC2)C(C#N)C3=CC=CC=C3)C

Isomeric SMILES

CC1=C(C=C(C=C1)SCC(=O)N2CC[NH+](CC2)[C@H](C#N)C3=CC=CC=C3)C

InChI

InChI=1S/C22H25N3OS/c1-17-8-9-20(14-18(17)2)27-16-22(26)25-12-10-24(11-13-25)21(15-23)19-6-4-3-5-7-19/h3-9,14,21H,10-13,16H2,1-2H3/p+1/t21-/m1/s1