[3-(4-ethanoylsulfanylbutan-2-yl)-1,1-dimethyl-2-phosphono-piperidin-1-ium-2-yl]phosphonic acid

Systemtic Name: [3-(4-ethanoylsulfanylbutan-2-yl)-1,1-dimethyl-2-phosphono-piperidin-1-ium-2-yl]phosphonic acid Openeye Name: [3-(3-acetylsulfanyl-1-methyl-propyl)-1,1-dimethyl-2-phosphono-piperidin-1-ium-2-yl]phosphonic acid CAS Name: [3-[4-(acetylthio)butan-2-yl]-1,1-dimethyl-2-phosphono-2-piperidin-1-iumyl]phosphonic acid IUPAC Name: [3-(4-acetylsulfanylbutan-2-yl)-1,1-dimethyl-2-phosphonopiperidin-1-ium-2-yl]phosphonic acid Traditional Name: [3-[3-(acetylthio)-1-methyl-propyl]-1,1-dimethyl-2-phosphono-piperidin-1-ium-2-yl]phosphonic acid Formula: C13H28NO7P2S+ MolecularWeight: 404.376442

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCSC(=O)C)C1CCC[N+](C1(P(=O)(O)O)P(=O)(O)O)(C)C

Isomeric SMILES

CC(CCSC(=O)C)C1CCC[N+](C1(P(=O)(O)O)P(=O)(O)O)(C)C

InChI

InChI=1S/C13H27NO7P2S/c1-10(7-9-24-11(2)15)12-6-5-8-14(3,4)13(12,22(16,17)18)23(19,20)21/h10,12H,5-9H2,1-4H3,(H3-,16,17,18,19,20,21)/p+1