N-(2-ethylphenyl)-2-[4-(2-pyridin-4-ylsulfanylethanoyl)piperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-(2-ethylphenyl)-2-[4-(2-pyridin-4-ylsulfanylethanoyl)piperazin-1-ium-1-yl]ethanamide Openeye Name: N-(2-ethylphenyl)-2-[4-[2-(4-pyridylsulfanyl)acetyl]piperazin-1-ium-1-yl]acetamide CAS Name: N-(2-ethylphenyl)-2-[4-[1-oxo-2-(pyridin-4-ylthio)ethyl]-1-piperazin-1-iumyl]acetamide IUPAC Name: N-(2-ethylphenyl)-2-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-ium-1-yl]acetamide Traditional Name: N-(2-ethylphenyl)-2-[4-[2-(4-pyridylthio)acetyl]piperazin-1-ium-1-yl]acetamide Formula: C21H27N4O2S+ MolecularWeight: 399.52968

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC=C1NC(=O)C[NH+]2CCN(CC2)C(=O)CSC3=CC=NC=C3

Isomeric SMILES

CCC1=CC=CC=C1NC(=O)C[NH+]2CCN(CC2)C(=O)CSC3=CC=NC=C3

InChI

InChI=1S/C21H26N4O2S/c1-2-17-5-3-4-6-19(17)23-20(26)15-24-11-13-25(14-12-24)21(27)16-28-18-7-9-22-10-8-18/h3-10H,2,11-16H2,1H3,(H,23,26)/p+1