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

Systemtic Name: [1,1-dimethyl-2-phosphono-3-(4-sulfanylbutan-2-yl)piperidin-1-ium-2-yl]phosphonic acid Openeye Name: [1,1-dimethyl-3-(1-methyl-3-sulfanyl-propyl)-2-phosphono-piperidin-1-ium-2-yl]phosphonic acid CAS Name: [3-(4-mercaptobutan-2-yl)-1,1-dimethyl-2-phosphono-2-piperidin-1-iumyl]phosphonic acid IUPAC Name: [1,1-dimethyl-2-phosphono-3-(4-sulfanylbutan-2-yl)piperidin-1-ium-2-yl]phosphonic acid Traditional Name: [3-(3-mercapto-1-methyl-propyl)-1,1-dimethyl-2-phosphono-piperidin-1-ium-2-yl]phosphonic acid Formula: C11H26NO6P2S+ MolecularWeight: 362.339762

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C11H25NO6P2S/c1-9(6-8-21)10-5-4-7-12(2,3)11(10,19(13,14)15)20(16,17)18/h9-10H,4-8H2,1-3H3,(H4-,13,14,15,16,17,18,21)/p+1