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

Systemtic Name: N-(2,6-dimethylphenyl)-2-[4-[2-(thiophen-2-ylmethylsulfanyl)ethanoyl]piperazin-1-ium-1-yl]ethanamide Openeye Name: N-(2,6-dimethylphenyl)-2-[4-[2-(2-thienylmethylsulfanyl)acetyl]piperazin-1-ium-1-yl]acetamide CAS Name: N-(2,6-dimethylphenyl)-2-[4-[1-oxo-2-(thiophen-2-ylmethylthio)ethyl]-1-piperazin-1-iumyl]acetamide IUPAC Name: N-(2,6-dimethylphenyl)-2-[4-[2-(thiophen-2-ylmethylsulfanyl)acetyl]piperazin-1-ium-1-yl]acetamide Traditional Name: N-(2,6-dimethylphenyl)-2-[4-[2-(2-thenylthio)acetyl]piperazin-1-ium-1-yl]acetamide Formula: C21H28N3O2S2+ MolecularWeight: 418.59592

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)NC(=O)C[NH+]2CCN(CC2)C(=O)CSCC3=CC=CS3

Isomeric SMILES

CC1=C(C(=CC=C1)C)NC(=O)C[NH+]2CCN(CC2)C(=O)CSCC3=CC=CS3

InChI

InChI=1S/C21H27N3O2S2/c1-16-5-3-6-17(2)21(16)22-19(25)13-23-8-10-24(11-9-23)20(26)15-27-14-18-7-4-12-28-18/h3-7,12H,8-11,13-15H2,1-2H3,(H,22,25)/p+1