hexasodium bis(2-[(carboxylatomethyl)({2-[9-(carboxylatomethyl)-4,11-dioxo-1,3-dioxa-6,9-diaza-2-cupracycloundecan-6-yl]ethyl})amino]acetate) hydrate

• ChemBase ID: 156524
• Molecular Formular: C28H38Cu2N6Na6O21
• Molecular Mass: 1059.65954
• Monoisotopic Mass: 1058.00681295
• SMILES: C1CN(CC(=O)O[Cu]OC(=O)CN1CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].C1CN(CC(=O)O[Cu]OC(=O)CN1CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CN(CC(=O)[O-])CCN1CCN(CC(=O)[O-])CC(=O)O[Cu]OC(=O)C1.[O-]C(=O)CN(CC(=O)[O-])CCN1CCN(CC(=O)[O-])CC(=O)O[Cu]OC(=O)C1.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/2C14H23N3O10.2Cu.6Na.H2O/c2*18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;;;;;;/h2*1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;;;;;;1H2/q;;2*+2;6*+1;/p-10
• InChIKey: UZCVJJQGURUAQY-UHFFFAOYSA-D

NAMES AND DATABASE IDS

Names

• IUPAC name: hexasodium bis(2-[(carboxylatomethyl)({2-[9-(carboxylatomethyl)-4,11-dioxo-1,3-dioxa-6,9-diaza-2-cupracycloundecan-6-yl]ethyl})amino]acetate) hydrate
• IUPAC Traditional name: hexasodium bis(2-[(carboxylatomethyl)({2-[9-(carboxylatomethyl)-4,11-dioxo-1,3-dioxa-6,9-diaza-2-cupracycloundecan-6-yl]ethyl})amino]acetate) hydrate
• Synonyms: Diethylenetriamine-pentaacetic acid copper(II) trisodium salt hemihydrate; 二乙三胺五乙酸 铜(II) 三钠盐 半水合物

Database IDs

• CAS Number: 12189-76-3
• EC Number: 235-361-5
• MDL Number: MFCD04040050
• PubChem SID: 162250661; 24883725
• PubChem CID: 71312331

CALCULATED PROPERTIES

• Acid pKa: 1.8548491
• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): -10.1068535
• LogD (pH = 7.4): -12.796596
• Log P: -7.3136168
• Molar Refractivity: 117.1054 cm^3
• Polarizability: 36.98524 Å^3
• Polar Surface Area: 182.71 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% Cu basis (dried matter, T); ≥95.0% Na basis (dried matter)
• Grade: for amperometric det.
• Impurities: ~5% water
• Empirical Formula (Hill Notation): C14H18CuN3Na3O10 · 0.5H2O

DETAILS

Sigma Aldrich - 64999

Other Notes
Reagent for the detection of inorganic ions by ion chromatography with coulometric detection. Post column reaction converts sample species to electroactive molecules1