[2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phosphono-4-sulfanyl-butyl]phosphonic acid

Systemtic Name: [2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phosphono-4-sulfanyl-butyl]phosphonic acid Openeye Name: [2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phosphono-4-sulfanyl-butyl]phosphonic acid CAS Name: [2-(1,1-dimethyl-2-piperidin-1-iumyl)-4-mercapto-1-phosphonobutyl]phosphonic acid IUPAC Name: [2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phosphono-4-sulfanylbutyl]phosphonic acid Traditional Name: [2-(1,1-dimethylpiperidin-1-ium-2-yl)-4-mercapto-1-phosphono-butyl]phosphonic acid Formula: C11H26NO6P2S+ MolecularWeight: 362.339762

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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