ethyl 4-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[2-oxo-2-[2-(p-tolylmethylsulfanyl)ethylamino]ethyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[2-[2-[(4-methylphenyl)methylthio]ethylamino]-2-oxoethyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[2-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[2-keto-2-[2-[(4-methylbenzyl)thio]ethylamino]ethyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C19H30N3O3S+ MolecularWeight: 380.5248

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC(=O)NCCSCC2=CC=C(C=C2)C

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC(=O)NCCSCC2=CC=C(C=C2)C

InChI

InChI=1S/C19H29N3O3S/c1-3-25-19(24)22-11-9-21(10-12-22)14-18(23)20-8-13-26-15-17-6-4-16(2)5-7-17/h4-7H,3,8-15H2,1-2H3,(H,20,23)/p+1