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

• ChemBase ID: 108305
• Molecular Formular: C10H12BaN2Na2O8
• Molecular Mass: 471.51742
• Monoisotopic Mass: 471.94415092
• SMILES: [Na+].[Na+].[Ba+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+].[Ba+2]
• InChI: InChI=1S/C10H16N2O8.Ba.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: QWUZVKLCJXMYJK-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion disodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate
• IUPAC Traditional name: barium(2+) dipotassium ion(4-) edta
• Synonyms: EDTA, DISODIUM BARIUM SALT

Database IDs

• CAS Number: 18744-58-6
• PubChem SID: 162094111
• PubChem CID: 25021604

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

DETAILS

MP Biomedicals - 05206866

MP Biomedicals Rare Chemical collection