ethyl (2R)-2-(phenylsulfanylmethyl)-3-piperidin-1-ium-1-yl-propanoate

Systemtic Name: ethyl (2R)-2-(phenylsulfanylmethyl)-3-piperidin-1-ium-1-yl-propanoate Openeye Name: ethyl (2R)-2-(phenylsulfanylmethyl)-3-piperidin-1-ium-1-yl-propanoate CAS Name: (2R)-2-[(phenylthio)methyl]-3-(1-piperidin-1-iumyl)propanoic acid ethyl ester IUPAC Name: ethyl (2R)-2-(phenylsulfanylmethyl)-3-piperidin-1-ium-1-ylpropanoate Traditional Name: (2R)-2-[(phenylthio)methyl]-3-piperidin-1-ium-1-yl-propionic acid ethyl ester Formula: C17H26NO2S+ MolecularWeight: 308.45884

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C[NH+]1CCCCC1)CSC2=CC=CC=C2

Isomeric SMILES

CCOC(=O)[C@@H](C[NH+]1CCCCC1)CSC2=CC=CC=C2

InChI

InChI=1S/C17H25NO2S/c1-2-20-17(19)15(13-18-11-7-4-8-12-18)14-21-16-9-5-3-6-10-16/h3,5-6,9-10,15H,2,4,7-8,11-14H2,1H3/p+1/t15-/m0/s1