trisodium 2-({[(N-methylformamido)methyl]phosphinato}methyl)butanedioate

• ChemBase ID: 192667
• Molecular Formular: C8H11NNa3O7P
• Molecular Mass: 333.118511
• Monoisotopic Mass: 332.99662117
• SMILES: P(=O)(CC(C(=O)[O-])CC(=O)[O-])(CN(C=O)C)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: O=CN(CP(=O)(CC(C(=O)[O-])CC(=O)[O-])[O-])C.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C8H14NO7P.3Na/c1-9(4-10)5-17(15,16)3-6(8(13)14)2-7(11)12;;;/h4,6H,2-3,5H2,1H3,(H,11,12)(H,13,14)(H,15,16);;;/q;3*+1/p-3
• InChIKey: OXSVWGQTHCIWDG-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 2-({[(N-methylformamido)methyl]phosphinato}methyl)butanedioate
• IUPAC Traditional name: trisodium 2-{[(N-methylformamido)methylphosphinato]methyl}butanedioate

Database IDs

• PubChem SID: 164248577
• PubChem CID: 16397890

CALCULATED PROPERTIES

• Acid pKa: 1.613359
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -5.672676
• LogD (pH = 7.4): -8.961483
• Log P: -1.8416
• Molar Refractivity: 75.7404 cm^3
• Polarizability: 21.540854 Å^3
• Polar Surface Area: 140.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 3 Na+
• Classification: Derivatives & analogs of Natural Compounds