ethyl 4-[2-oxidanylidene-2-[[2-(phenylmethylsulfanyl)phenyl]amino]ethyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[2-oxidanylidene-2-[[2-(phenylmethylsulfanyl)phenyl]amino]ethyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[2-(2-benzylsulfanylanilino)-2-oxo-ethyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[2-oxo-2-[2-(phenylmethylthio)anilino]ethyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[2-(2-benzylsulfanylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[2-[2-(benzylthio)anilino]-2-keto-ethyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C22H28N3O3S+ MolecularWeight: 414.54102

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC(=O)NC2=CC=CC=C2SCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC(=O)NC2=CC=CC=C2SCC3=CC=CC=C3

InChI

InChI=1S/C22H27N3O3S/c1-2-28-22(27)25-14-12-24(13-15-25)16-21(26)23-19-10-6-7-11-20(19)29-17-18-8-4-3-5-9-18/h3-11H,2,12-17H2,1H3,(H,23,26)/p+1