magnesium(2+) ion disodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate

• ChemBase ID: 106919
• Molecular Formular: C10H12MgN2Na2O8
• Molecular Mass: 358.49542
• Monoisotopic Mass: 358.02394562
• SMILES: [Na+].[Na+].[Mg+2].[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Mg+2]
• InChI: InChI=1S/C10H16N2O8.Mg.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;+2;2*+1/p-4
• InChIKey: AWNVVAMWLMUZOZ-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: magnesium(2+) ion disodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate
• IUPAC Traditional name: magnesium(2+) dipotassium ion(4-) edta
• Synonyms: Ethylenediaminetetraacetic acid disodium magnesium salt; Magnesium disodium ethylenediaminetetraacetate; EDTA, DISODIUM MAGNESIUM SALT

Database IDs

• CAS Number: 14402-88-1
• EC Number: 238-372-3
• PubChem SID: 162089137
• PubChem CID: 161064

CALCULATED PROPERTIES

• Acid pKa: 1.486185
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -10.586659
• LogD (pH = 7.4): -14.721412
• Log P: -5.221795
• Molar Refractivity: 105.694 cm^3
• Polarizability: 24.221308 Å^3
• Polar Surface Area: 167.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:15-17
• Safety Statements: S:7/8