tetrasodium 2-({2-[(carboxylatomethyl)(carboxymethyl)amino]cyclohexyl}(carboxymethyl)amino)acetate 2-({2-[bis(carboxymethyl)amino]cyclohexyl}(carboxylatomethyl)amino)acetate

• ChemBase ID: 158448
• Molecular Formular: C28H40N4Na4O16
• Molecular Mass: 780.59348
• Monoisotopic Mass: 780.20300834
• SMILES: C1CCC(C(C1)N(CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)[O-].C1CCC(C(C1)N(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CN(C1CCCCC1N(CC(=O)O)CC(=O)O)CC(=O)[O-].[O-]C(=O)CN(C1CCCCC1N(CC(=O)O)CC(=O)[O-])CC(=O)O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/2C14H22N2O8.4Na/c2*17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24;;;;/h2*9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);;;;/q;;4*+1/p-4
• InChIKey: OMOCDZPKSQEHSN-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 2-({2-[(carboxylatomethyl)(carboxymethyl)amino]cyclohexyl}(carboxymethyl)amino)acetate 2-({2-[bis(carboxymethyl)amino]cyclohexyl}(carboxylatomethyl)amino)acetate
• IUPAC Traditional name: tetrasodium 2-({2-[(carboxylatomethyl)(carboxymethyl)amino]cyclohexyl}(carboxymethyl)amino)acetate 2-({2-[bis(carboxymethyl)amino]cyclohexyl}(carboxylatomethyl)amino)acetate
• Synonyms: CDTA sodium salt; DCTA sodium salt; 1,2-Diaminocyclohexanetetraacetic acid disodium salt solution; 1,2-环己二胺四乙酸 四钠盐 溶液; CDTA 钠盐; DCTA 钠盐; IDRANAL™ IV 标准溶液

Database IDs

• CAS Number: 5786-78-7
• Beilstein Number: 6884761
• PubChem SID: 162252584; 24861747
• PubChem CID: 71312645

CALCULATED PROPERTIES

• Acid pKa: 2.0010989
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -8.755355
• LogD (pH = 7.4): -13.099518
• Log P: -4.1247034
• Molar Refractivity: 100.1032 cm^3
• Polarizability: 30.982464 Å^3
• Polar Surface Area: 161.34 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Concentration: 0.1 M DCTA-Na4
• Grade: for complexometry; Reag. Ph. Eur.
• Quality: volumetric
• Empirical Formula (Hill Notation): C14H20N2Na2O8

DETAILS

Sigma Aldrich - 35103

General description
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Packaging
The suffix -VP or -VOLPAC in the product number indicates packaging in 5 or 10 L VOLPAC containers.