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Molecule
Diarginine Α-Ketoglutarate
CAS: 5256-76-8 · C11H20N4O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5256-76-8
- Molecular Formula
- C11H20N4O7
- Molecular Mass
- 320.30 g/mol
Identifiers
CAS Registry Number
5256-76-8
SMILES
N=C(N)NCCC[C@H](N)C(=O)O.O=C(O)CCC(=O)C(=O)O
InChI Key
PGRNZHOQVAPMFX-WCCKRBBISA-N
InChI
InChI=1S/C6H14N4O2.C5H6O5/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1-2H2,(H,7,8)(H,9,10)/t4-;/m0./s1
Names and Synonyms
- Diarginine Α-Ketoglutarate Synonym
- L-Arginine, 2-oxopentanedioate (2:1) Synonym
- Glutaric acid, 2-oxo-, compd. with arginine (1:2) Synonym
- Pentanedioic acid, 2-oxo-, compd. with L-arginine (1:2) Synonym
- Diarginine α-ketoglutarate Synonym
- Diarginine oxoglutarate Synonym
- Diarginine α-oxoglutarate Synonym
- Di-Argiceto Synonym
- Eucol Synonym
- Eucol (detoxicant) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.30 g/mol | CAS Common Chemistry |
| 320.3020000000001 g/mol | RDKit | |
| 320.302 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)CCC(=O)O.O=C(O)C(N)CCCNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N4O2.C5H6O5/c7-4(5(11)12)2-1-3-10-6(8)9;6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1-2H2,(H,7,8)(H,9,10)/t4-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PGRNZHOQVAPMFX-WCCKRBBISA-N | CAS Common Chemistry |
| Name | Diarginine α-ketoglutarate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 216.89 Ų | RDKit |
| 205.04 Ų | chempirical lib | |
| LogP | -1.833529999999996 | RDKit |
| -1.8335 | RDKit | |
| Molar Refractivity | 74.27460000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 320.13319898 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 = 320.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20N4O7.
