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Molecule
Aspartic Acid, Potassium Salt (1:1), Mixt. With Potassium Hydrogen (T-4)-Bis[Aspartato(2-)-Κn,Κo1]Magnesate(2-) (1:1:1)
CAS: 8076-65-1 · C12H18K2MgN3O12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 8076-65-1
- Molecular Formula
- C12H18K2MgN3O12
- Molecular Mass
- 498.79 g/mol
Identifiers
CAS Registry Number
8076-65-1
SMILES
NC(CC(=O)O)C(=O)O.NC(CC(=O)[O-])C(=O)O.NC(CC(=O)[O-])C(=O)[O-].[K+].[K].[Mg+2]
InChI Key
JRQWSJTWYMCPNG-UHFFFAOYSA-K
InChI
InChI=1S/3C4H7NO4.2K.Mg/c3*5-2(4(8)9)1-3(6)7;;;/h3*2H,1,5H2,(H,6,7)(H,8,9);;;/q;;;;+1;+2/p-3
Names and Synonyms
- Aspartic Acid, Potassium Salt (1:1), Mixt. With Potassium Hydrogen (T-4)-Bis[Aspartato(2-)-Κn,Κo1]Magnesate(2-) (1:1:1) Synonym
- Aspartic acid, potassium salt (1:1), mixt. with potassium hydrogen (T-4)-bis[aspartato(2-)-κN,κO1]magnesate(2-) (1:1:1) Synonym
- DL-Aspartic acid, monopotassium salt, mixt. with potassium hydrogen (T-4)-bis[DL-aspartato(2-)-N,O1]magnesate(2-) Synonym
- Aspartic acid, monopotassium salt, mixt. with potassium hydrogen (T-4)-bis[aspartato(2-)-κN,κO1]magnesate(2-) Synonym
- Magnesate(2-), bis[aspartato(2-)-κN,κO1]-, (T-4)-, potassium hydrogen, mixt. contg. Synonym
- DL-Aspartic acid, magnesium complex Synonym
- Magnesate(2-), bis[DL-aspartato(2-)-N,O1]-, (T-4)-, potassium hydrogen, mixt. contg. Synonym
- Potassium magnesium aspartate Synonym
- Tromcardin Synonym
- Panangin Synonym
- DL-Aspartic acid, magnesium potassium salt Synonym
- Potassium magnesium hydrogen DL-aspartate Synonym
- Asparkam Synonym
- Magnesium potassium aspartate Synonym
- Potassium magnesium DL-aspartate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 498.79 g/mol | CAS Common Chemistry |
| 498.7860000000002 g/mol | RDKit | |
| 498.786 g/mol | RDKit | |
| 505.842 g/mol | chempirical lib | |
| Canonical SMILES | [H+].[K].[K+].O=C([O-])CC1C(=O)[O-][Mg+2]2([O-]C(=O)C(CC(=O)[O-])[NH2]2)[NH2]1.O=C(O)CC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/3C4H7NO4.2K.Mg/c3*5-2(4(8)9)1-3(6)7;;;/h3*2H,1,5H2,(H,6,7)(H,8,9);;;/q;;;;+1;+2/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=JRQWSJTWYMCPNG-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Aspartic acid, potassium salt (1:1), mixt. with potassium hydrogen (T-4)-bis[aspartato(2-)-κN,κO1]magnesate(2-) (1:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 310.34999999999997 Ų | RDKit |
| 310.35 Ų | RDKit | |
| LogP | -11.142700000000005 | RDKit |
| -11.1427 | RDKit | |
| Molar Refractivity | 87.21360000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 498.001503076 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 498.79 g/mol. Edit any field — others recompute live.
