ethyl 1-(4-phenylsulfanylbutyl)piperidin-1-ium-4-carboxylate

Systemtic Name: ethyl 1-(4-phenylsulfanylbutyl)piperidin-1-ium-4-carboxylate Openeye Name: ethyl 1-(4-phenylsulfanylbutyl)piperidin-1-ium-4-carboxylate CAS Name: 1-[4-(phenylthio)butyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-(4-phenylsulfanylbutyl)piperidin-1-ium-4-carboxylate Traditional Name: 1-[4-(phenylthio)butyl]piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C18H28NO2S+ MolecularWeight: 322.48542

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CC[NH+](CC1)CCCCSC2=CC=CC=C2

Isomeric SMILES

CCOC(=O)C1CC[NH+](CC1)CCCCSC2=CC=CC=C2

InChI

InChI=1S/C18H27NO2S/c1-2-21-18(20)16-10-13-19(14-11-16)12-6-7-15-22-17-8-4-3-5-9-17/h3-5,8-9,16H,2,6-7,10-15H2,1H3/p+1