ethyl 4-[2-oxidanylidene-2-(2-phenylsulfanylethylamino)ethyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[2-oxidanylidene-2-(2-phenylsulfanylethylamino)ethyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[2-oxo-2-[2-(phenylthio)ethylamino]ethyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[2-keto-2-[2-(phenylthio)ethylamino]ethyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C17H26N3O3S+ MolecularWeight: 352.47164

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC(=O)NCCSC2=CC=CC=C2

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC(=O)NCCSC2=CC=CC=C2

InChI

InChI=1S/C17H25N3O3S/c1-2-23-17(22)20-11-9-19(10-12-20)14-16(21)18-8-13-24-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3,(H,18,21)/p+1