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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
Loading 3D structure...
Basic Information
CAS Registry Number:
8076-65-1
Molecular Formula:
C12H18K2MgN3O12
Molecular Mass:
498.79 g/mol
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)
Aspartic acid, potassium salt (1:1), mixt. with potassium hydrogen (T-4)-bis[aspartato(2-)-κN,κO1]magnesate(2-) (1:1:1)
DL-Aspartic acid, monopotassium salt, mixt. with potassium hydrogen (T-4)-bis[DL-aspartato(2-)-N,O1]magnesate(2-)
Aspartic acid, monopotassium salt, mixt. with potassium hydrogen (T-4)-bis[aspartato(2-)-κN,κO1]magnesate(2-)
Magnesate(2-), bis[aspartato(2-)-κN,κO1]-, (T-4)-, potassium hydrogen, mixt. contg.
DL-Aspartic acid, magnesium complex
Magnesate(2-), bis[DL-aspartato(2-)-N,O1]-, (T-4)-, potassium hydrogen, mixt. contg.
Potassium magnesium aspartate
Tromcardin
Panangin
DL-Aspartic acid, magnesium potassium salt
Potassium magnesium hydrogen DL-aspartate
Asparkam
Magnesium potassium aspartate
Potassium magnesium DL-aspartate
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 498.79 g/mol | CAS Common Chemistry |
| 498.7860000000002 g/mol | RDKit | |
| 498.001503076 g/mol | RDKit | |
| 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 |
| LogP | -11.142700000000005 | RDKit |
| Molar Refractivity | 87.21360000000001 | RDKit |
