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Molecule
Glycine, N,N′-1,2-Ethanediylbis[N-(Carboxymethyl)-, Tetrasodium Salt, Trihydrate
CAS: 67401-50-7 · C10H22N2Na4O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 67401-50-7
- Molecular Formula
- C10H22N2Na4O11
- Molecular Mass
- 438.25 g/mol
Identifiers
CAS Registry Number
67401-50-7
SMILES
O.O.O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Na].[Na].[Na].[Na]
InChI Key
COQGVDVJEPODND-UHFFFAOYSA-N
InChI
InChI=1S/C10H16N2O8.4Na.3H2O/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);;;;;3*1H2
Names and Synonyms
- Glycine, N,N′-1,2-Ethanediylbis[N-(Carboxymethyl)-, Tetrasodium Salt, Trihydrate Synonym
- Glycine, N,N′-1,2-ethanediylbis[N-(carboxymethyl)-, tetrasodium salt, trihydrate Synonym
- Ethylenediaminetetraacetic acid, tetrasodium salt trihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 438.25 g/mol | CAS Common Chemistry |
| 438.2490000000001 g/mol | RDKit | |
| 438.249 g/mol | RDKit | |
| 442.281 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2O8.4Na.3H2O/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);;;;;3*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=COQGVDVJEPODND-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Glycine, N,N′-1,2-ethanediylbis[N-(carboxymethyl)-, tetrasodium salt, trihydrate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 250.17999999999995 Ų | RDKit |
| 250.18 Ų | RDKit | |
| LogP | -6.068499999999996 | RDKit |
| -6.0685 | RDKit | |
| Molar Refractivity | 97.2806 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 438.081436644 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 438.25 g/mol. Edit any field — others recompute live.
