[1,1-dimethyl-2-phosphono-3-(5-sulfanylpentan-2-yl)piperidin-1-ium-2-yl]phosphonic acid chloride

Systemtic Name: [1,1-dimethyl-2-phosphono-3-(5-sulfanylpentan-2-yl)piperidin-1-ium-2-yl]phosphonic acid chloride Openeye Name: [1,1-dimethyl-3-(1-methyl-4-sulfanyl-butyl)-2-phosphono-piperidin-1-ium-2-yl]phosphonic acid chloride CAS Name: [3-(5-mercaptopentan-2-yl)-1,1-dimethyl-2-phosphono-2-piperidin-1-iumyl]phosphonic acid chloride IUPAC Name: [1,1-dimethyl-2-phosphono-3-(5-sulfanylpentan-2-yl)piperidin-1-ium-2-yl]phosphonic acid chloride Traditional Name: [3-(4-mercapto-1-methyl-butyl)-1,1-dimethyl-2-phosphono-piperidin-1-ium-2-yl]phosphonic acid chloride Formula: C12H28ClNO6P2S MolecularWeight: 411.819342

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCCS)C1CCC[N+](C1(P(=O)(O)O)P(=O)(O)O)(C)C.[Cl-]

Isomeric SMILES

CC(CCCS)C1CCC[N+](C1(P(=O)(O)O)P(=O)(O)O)(C)C.[Cl-]

InChI

InChI=1S/C12H27NO6P2S.ClH/c1-10(6-5-9-22)11-7-4-8-13(2,3)12(11,20(14,15)16)21(17,18)19;/h10-11H,4-9H2,1-3H3,(H4-,14,15,16,17,18,19,22);1H