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

Systemtic Name: [2-(1,1-dimethylpiperidin-1-ium-2-yl)-4-ethanoylsulfanyl-1-phosphono-butyl]phosphonic acid Openeye Name: [4-acetylsulfanyl-2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phosphono-butyl]phosphonic acid CAS Name: [4-(acetylthio)-2-(1,1-dimethyl-2-piperidin-1-iumyl)-1-phosphonobutyl]phosphonic acid IUPAC Name: [4-acetylsulfanyl-2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phosphonobutyl]phosphonic acid Traditional Name: [4-(acetylthio)-2-(1,1-dimethylpiperidin-1-ium-2-yl)-1-phosphono-butyl]phosphonic acid Formula: C13H28NO7P2S+ MolecularWeight: 404.376442

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCC(C1CCCC[N+]1(C)C)C(P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

CC(=O)SCCC(C1CCCC[N+]1(C)C)C(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C13H27NO7P2S/c1-10(15)24-9-7-11(12-6-4-5-8-14(12,2)3)13(22(16,17)18)23(19,20)21/h11-13H,4-9H2,1-3H3,(H3-,16,17,18,19,20,21)/p+1