dilithium(1+) ion ethyl [(ethyl phosphonato)methyl]phosphonate

• ChemBase ID: 74935
• Molecular Formular: C5H12Li2O6P2
• Molecular Mass: 243.974702
• Monoisotopic Mass: 244.04292046
• SMILES: P(=O)(OCC)([O-])CP(=O)(OCC)[O-].[Li+].[Li+]
• Canonical SMILES: CCOP(=O)(CP(=O)(OCC)[O-])[O-].[Li+].[Li+]
• InChI: InChI=1S/C5H14O6P2.2Li/c1-3-10-12(6,7)5-13(8,9)11-4-2;;/h3-5H2,1-2H3,(H,6,7)(H,8,9);;/q;2*+1/p-2
• InChIKey: CZHWNBIZBHJJRH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dilithium(1+) ion ethyl [(ethyl phosphonato)methyl]phosphonate
• IUPAC Traditional name: diLithoTab ethyl (ethyl phosphonato)methylphosphonate
• Synonyms: Diethyl methylenebisphosphonate-P,P'-dilithium salt

Database IDs

• MDL Number: MFCD03453070
• PubChem SID: 162039853
• PubChem CID: 2773722

CALCULATED PROPERTIES

• Acid pKa: 1.3911431
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.132779
• LogD (pH = 7.4): -5.171482
• Log P: -0.5603471
• Molar Refractivity: 44.0969 cm^3
• Polarizability: 18.928963 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true