N-(2,6-dimethylphenyl)-2-[4-(2-phenylsulfanylethanoyl)piperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-(2,6-dimethylphenyl)-2-[4-(2-phenylsulfanylethanoyl)piperazin-1-ium-1-yl]ethanamide Openeye Name: N-(2,6-dimethylphenyl)-2-[4-(2-phenylsulfanylacetyl)piperazin-1-ium-1-yl]acetamide CAS Name: N-(2,6-dimethylphenyl)-2-[4-[1-oxo-2-(phenylthio)ethyl]-1-piperazin-1-iumyl]acetamide IUPAC Name: N-(2,6-dimethylphenyl)-2-[4-(2-phenylsulfanylacetyl)piperazin-1-ium-1-yl]acetamide Traditional Name: N-(2,6-dimethylphenyl)-2-[4-[2-(phenylthio)acetyl]piperazin-1-ium-1-yl]acetamide Formula: C22H28N3O2S+ MolecularWeight: 398.54162

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)NC(=O)C[NH+]2CCN(CC2)C(=O)CSC3=CC=CC=C3

Isomeric SMILES

CC1=C(C(=CC=C1)C)NC(=O)C[NH+]2CCN(CC2)C(=O)CSC3=CC=CC=C3

InChI

InChI=1S/C22H27N3O2S/c1-17-7-6-8-18(2)22(17)23-20(26)15-24-11-13-25(14-12-24)21(27)16-28-19-9-4-3-5-10-19/h3-10H,11-16H2,1-2H3,(H,23,26)/p+1