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Molecule
Trisodium Dicarboxymethyl Alaninate
CAS: 164462-16-2 · C7H11NNa3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 164462-16-2
- Molecular Formula
- C7H11NNa3O6
- Molecular Mass
- 274.14 g/mol
Identifiers
CAS Registry Number
164462-16-2
SMILES
CC(C(=O)O)N(CC(=O)O)CC(=O)O.[Na].[Na].[Na]
InChI Key
SQKOOOSPGWXVRN-UHFFFAOYSA-N
InChI
InChI=1S/C7H11NO6.3Na/c1-4(7(13)14)8(2-5(9)10)3-6(11)12;;;/h4H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14);;;
Names and Synonyms
- Trisodium Dicarboxymethyl Alaninate Common Name
- Alanine, N,N-bis(carboxymethyl)-, sodium salt (1:3) Synonym
- DL-Alanine, N,N-bis(carboxymethyl)-, trisodium salt Synonym
- Alanine, N,N-bis(carboxymethyl)-, trisodium salt Synonym
- DL-Alanine-N,N-diacetic acid trisodium salt Synonym
- Dissolvine M 40 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.14 g/mol | CAS Common Chemistry |
| 274.136 g/mol | RDKit | |
| 277.16 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trisodium_dicarboxymethyl_alaninate | CAS Common Chemistry |
| Canonical SMILES | [Na].O=C(O)CN(CC(=O)O)C(C(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO6.3Na/c1-4(7(13)14)8(2-5(9)10)3-6(11)12;;;/h4H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14);;; | CAS Common Chemistry |
| InChI Key | InChIKey=SQKOOOSPGWXVRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Alanine, N,N-bis(carboxymethyl)-, sodium salt (1:3) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 115.14 Ų | RDKit |
| 114.91 Ų | chempirical lib | |
| LogP | -2.211699999999998 | RDKit |
| -2.2117 | RDKit | |
| Molar Refractivity | 61.20440000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 274.027944912 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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0 ppm
| 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.
External Resources
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MW = 274.14 g/mol. Edit any field — others recompute live.
