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Molecule
L-Carnitine Orotate
CAS: 160468-17-7 · C12H19N3O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 160468-17-7
- Molecular Formula
- C12H19N3O7
- Molecular Mass
- 317.30 g/mol
Identifiers
CAS Registry Number
160468-17-7
SMILES
C[N+](C)(C)C[C@H](O)CC(=O)[O-].O=C(O)c1cc(O)nc(O)n1
InChI Key
MBULCFMSBDQQQT-FYZOBXCZSA-N
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
Names and Synonyms
- L-Carnitine Orotate Synonym
- 1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, (2R)-, 1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylate (1:1) Synonym
- 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) Synonym
- 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) Synonym
- 4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, ion(1-), (R)-3-carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium Synonym
- 4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, ion(1-), (2R)-3-carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium Synonym
- L-Carnitine orotate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 317.30 g/mol | CAS Common Chemistry |
| 317.298 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 |
| 163.9 Ų | RDKit | |
| 161.01 Ų | chempirical lib | |
| LogP | -2.2204999999999977 | RDKit |
| -2.2205 | RDKit | |
| Molar Refractivity | 70.85110000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 317.12229994800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 317.30 g/mol. Edit any field — others recompute live.
