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Molecule
Disodium Iminodiacetate
CAS: 928-72-3 · C4H7NNa2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 928-72-3
- Molecular Formula
- C4H7NNa2O4
- Molecular Mass
- 179.08 g/mol
Identifiers
CAS Registry Number
928-72-3
SMILES
O=C(O)CNCC(=O)O.[Na].[Na]
InChI Key
CLZHLAZNAFPJGE-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO4.2Na/c6-3(7)1-5-2-4(8)9;;/h5H,1-2H2,(H,6,7)(H,8,9);;
Names and Synonyms
- Disodium Iminodiacetate Synonym
- Glycine, N-(carboxymethyl)-, sodium salt (1:2) Synonym
- Acetic acid, iminodi-, disodium salt Synonym
- Glycine, N-(carboxymethyl)-, disodium salt Synonym
- Disodium iminodiacetate Synonym
- Iminodiacetic acid sodium salt Synonym
- Iminodiacetic acid disodium salt Synonym
- IDA disodium salt Synonym
- DSIDA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.08 g/mol | CAS Common Chemistry |
| 179.08300000000003 g/mol | RDKit | |
| 179.083 g/mol | RDKit | |
| 181.099 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CNCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO4.2Na/c6-3(7)1-5-2-4(8)9;;/h5H,1-2H2,(H,6,7)(H,8,9);; | CAS Common Chemistry |
| InChI Key | InChIKey=CLZHLAZNAFPJGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Disodium iminodiacetate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.63000000000001 Ų | RDKit |
| 86.63 Ų | RDKit | |
| LogP | -2.016399999999999 | RDKit |
| -2.0164 | RDKit | |
| Molar Refractivity | 39.649300000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 179.017046264 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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 = 179.08 g/mol. Edit any field — others recompute live.
