[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phosphono-5-sulfanyl-pentyl]phosphonic acid

Systemtic Name: [2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phosphono-5-sulfanyl-pentyl]phosphonic acid Openeye Name: [2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phosphono-5-sulfanyl-pentyl]phosphonic acid CAS Name: [2-(1,1-dimethyl-2-piperidin-1-iumyl)-5-mercapto-1-phosphonopentyl]phosphonic acid IUPAC Name: [2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phosphono-5-sulfanylpentyl]phosphonic acid Traditional Name: [2-(1,1-dimethylpiperidin-1-ium-2-yl)-5-mercapto-1-phosphono-pentyl]phosphonic acid Formula: C12H28NO6P2S+ MolecularWeight: 376.366342

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCCCC1C(CCCS)C(P(=O)(O)O)P(=O)(O)O)C

Isomeric SMILES

C[N+]1(CCCCC1C(CCCS)C(P(=O)(O)O)P(=O)(O)O)C

InChI

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