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Molecule
Disodium Copper Edta
CAS: 39208-15-6 · C10H12CuN2Na2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39208-15-6
- Molecular Formula
- C10H12CuN2Na2O8
- Molecular Mass
- 397.74 g/mol
Identifiers
CAS Registry Number
39208-15-6
SMILES
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Cu+2].[Na+].[Na+]
InChI Key
KCFCAUKZKOSSBI-UHFFFAOYSA-J
InChI
InChI=1S/C10H16N2O8.Cu.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
Names and Synonyms
- Disodium Copper Edta Synonym
- Cuprate(2-), [[N,N′-1,2-ethanediylbis[N-(carboxymethyl)glycinato-κN,κO]](4-)]-, sodium (1:2) Synonym
- Cuprate(2-), [[N,N′-1,2-ethanediylbis[N-(carboxymethyl)glycinato]](4-)-N,N′,O,O′]-, disodium Synonym
- Cuprate(2-), [[N,N′-1,2-ethanediylbis[N-(carboxymethyl)glycinato-κN,κO]](4-)]-, disodium Synonym
- Disodium copper EDTA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 397.74 g/mol | CAS Common Chemistry |
| 397.738 g/mol | RDKit | |
| 404.794 g/mol | chempirical lib | |
| Canonical SMILES | [Na+].O=C([O-])C[N]12CC(=O)[O-][Cu+2]32[O-]C(=O)C[N]3(CC(=O)[O-])CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2O8.Cu.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 | CAS Common Chemistry |
| InChI Key | InChIKey=KCFCAUKZKOSSBI-UHFFFAOYSA-J | CAS Common Chemistry |
| Name | Disodium copper EDTA | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 167.0 Ų | RDKit |
| LogP | -13.404500000000008 | RDKit |
| -13.4045 | RDKit | |
| Molar Refractivity | 52.90800000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 396.968501404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 397.74 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12CuN2Na2O8.
