3-[1-(2-ethanoylsulfanylethyl)-1-methyl-piperidin-1-ium-2-yl]-2-oxidanyl-2-phosphono-propanoic acid bromide

Systemtic Name: 3-[1-(2-ethanoylsulfanylethyl)-1-methyl-piperidin-1-ium-2-yl]-2-oxidanyl-2-phosphono-propanoic acid bromide Openeye Name: 3-[1-(2-acetylsulfanylethyl)-1-methyl-piperidin-1-ium-2-yl]-2-hydroxy-2-phosphono-propanoic acid bromide CAS Name: 3-[1-[2-(acetylthio)ethyl]-1-methyl-2-piperidin-1-iumyl]-2-hydroxy-2-phosphonopropanoic acid bromide IUPAC Name: 3-[1-(2-acetylsulfanylethyl)-1-methylpiperidin-1-ium-2-yl]-2-hydroxy-2-phosphonopropanoic acid bromide Traditional Name: 3-[1-[2-(acetylthio)ethyl]-1-methyl-piperidin-1-ium-2-yl]-2-hydroxy-2-phosphono-propionic acid bromide Formula: C13H25BrNO7PS MolecularWeight: 450.282861

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCC[N+]1(CCCCC1CC(C(=O)O)(O)P(=O)(O)O)C.[Br-]

Isomeric SMILES

CC(=O)SCC[N+]1(CCCCC1CC(C(=O)O)(O)P(=O)(O)O)C.[Br-]

InChI

InChI=1S/C13H24NO7PS.BrH/c1-10(15)23-8-7-14(2)6-4-3-5-11(14)9-13(18,12(16)17)22(19,20)21;/h11,18H,3-9H2,1-2H3,(H2-,16,17,19,20,21);1H