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L-Carnitine Orotate
CAS: 160468-17-7 | C12H19N3O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
160468-17-7
Molecular Formula:
C12H19N3O7
Molecular Mass:
317.30 g/mol
Names and Synonyms:
L-Carnitine Orotate
1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, (2R)-, 1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylate (1:1)
1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, (R)-, salt with 1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid (1:1)
1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, (2R)-, salt with 1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid (1:1)
4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, ion(1-), (R)-3-carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium
4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, ion(1-), (2R)-3-carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium
L-Carnitine orotate
Identifiers:
SMILES:
C[N+](C)(C)C[C@H](O)CC(=O)[O-].O=C(O)c1cc(O)nc(O)n1
InChI:
InChI=1S/C7H15NO3.C5H4N2O4/c1-8(2,3)5-6(9)4-7(10)11;8-3-1-2(4(9)10)6-5(11)7-3/h6,9H,4-5H2,1-3H3;1H,(H,9,10)(H2,6,7,8,11)/t6-;/m1./s1
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 | 317.30 g/mol | CAS Common Chemistry |
| 317.298 g/mol | RDKit | |
| 317.12229994800003 g/mol | RDKit | |
| Canonical SMILES | O=C([O-])C1=CC(=O)NC(=O)N1.O=C(O)CC(O)C[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO3.C5H4N2O4/c1-8(2,3)5-6(9)4-7(10)11;8-3-1-2(4(9)10)6-5(11)7-3/h6,9H,4-5H2,1-3H3;1H,(H,9,10)(H2,6,7,8,11)/t6-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MBULCFMSBDQQQT-FYZOBXCZSA-N | CAS Common Chemistry |
| Name | L-Carnitine orotate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 163.90000000000003 Ų | RDKit |
| LogP | -2.2204999999999977 | RDKit |
| Molar Refractivity | 70.85110000000003 | RDKit |
