N-(2,6-dimethylphenyl)-2-[4-(3-phenylsulfanylpropanoyl)piperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-(2,6-dimethylphenyl)-2-[4-(3-phenylsulfanylpropanoyl)piperazin-1-ium-1-yl]ethanamide Openeye Name: N-(2,6-dimethylphenyl)-2-[4-(3-phenylsulfanylpropanoyl)piperazin-1-ium-1-yl]acetamide CAS Name: N-(2,6-dimethylphenyl)-2-[4-[1-oxo-3-(phenylthio)propyl]-1-piperazin-1-iumyl]acetamide IUPAC Name: N-(2,6-dimethylphenyl)-2-[4-(3-phenylsulfanylpropanoyl)piperazin-1-ium-1-yl]acetamide Traditional Name: N-(2,6-dimethylphenyl)-2-[4-[3-(phenylthio)propanoyl]piperazin-1-ium-1-yl]acetamide Formula: C23H30N3O2S+ MolecularWeight: 412.5682

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)CCSC3=CC=CC=C3

Isomeric SMILES

CC1=C(C(=CC=C1)C)NC(=O)C[NH+]2CCN(CC2)C(=O)CCSC3=CC=CC=C3

InChI

InChI=1S/C23H29N3O2S/c1-18-7-6-8-19(2)23(18)24-21(27)17-25-12-14-26(15-13-25)22(28)11-16-29-20-9-4-3-5-10-20/h3-10H,11-17H2,1-2H3,(H,24,27)/p+1