N-(4-methylphenyl)-2-[4-[2-(phenylmethylsulfanyl)ethanoyl]piperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-(4-methylphenyl)-2-[4-[2-(phenylmethylsulfanyl)ethanoyl]piperazin-1-ium-1-yl]ethanamide Openeye Name: 2-[4-(2-benzylsulfanylacetyl)piperazin-1-ium-1-yl]-N-(p-tolyl)acetamide CAS Name: N-(4-methylphenyl)-2-[4-[1-oxo-2-(phenylmethylthio)ethyl]-1-piperazin-1-iumyl]acetamide IUPAC Name: 2-[4-(2-benzylsulfanylacetyl)piperazin-1-ium-1-yl]-N-(4-methylphenyl)acetamide Traditional Name: 2-[4-[2-(benzylthio)acetyl]piperazin-1-ium-1-yl]-N-(p-tolyl)acetamide Formula: C22H28N3O2S+ MolecularWeight: 398.54162

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC(=O)C[NH+]2CCN(CC2)C(=O)CSCC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)NC(=O)C[NH+]2CCN(CC2)C(=O)CSCC3=CC=CC=C3

InChI

InChI=1S/C22H27N3O2S/c1-18-7-9-20(10-8-18)23-21(26)15-24-11-13-25(14-12-24)22(27)17-28-16-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3,(H,23,26)/p+1