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Molecule
Carnitine Chloride
CAS: 461-05-2 · C7H16ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 461-05-2
- Molecular Formula
- C7H16ClNO3
- Molecular Mass
- 197.66 g/mol
Identifiers
CAS Registry Number
461-05-2
SMILES
C[N+](C)(C)CC(O)CC(=O)[O-].Cl
InChI Key
JXXCENBLGFBQJM-UHFFFAOYSA-N
InChI
InChI=1S/C7H15NO3.ClH/c1-8(2,3)5-6(9)4-7(10)11;/h6,9H,4-5H2,1-3H3;1H
Names and Synonyms
- Carnitine Chloride Common Name
- 1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride (1:1) Synonym
- 1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride, (±)- Synonym
- Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, chloride, (±)- Synonym
- 1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride Synonym
- Bicarnesine Synonym
- DL-Carnitine hydrochloride Synonym
- (±)-Carnitine chloride Synonym
- (±)-Carnitine hydrochloride Synonym
- DL-Carnitine chloride Synonym
- d,l-Carnitine hydrochloride Synonym
- Carnitine, hydrochloride Synonym
- Carnitine chloride Synonym
- Monocamin Synonym
- (3-Carboxy-2-hydroxypropyl)trimethylammonium chloride Synonym
- Aplegin Synonym
- (3-Carboxy-2-hydroxypropyl)trimethylazanium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.66 g/mol | CAS Common Chemistry |
| 197.66199999999998 g/mol | RDKit | |
| 197.662 g/mol | RDKit | |
| 197.659 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O=C(O)CC(O)C[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO3.ClH/c1-8(2,3)5-6(9)4-7(10)11;/h6,9H,4-5H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JXXCENBLGFBQJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137-139 °C @ Solvent: Acetone, Ethanol | CAS Common Chemistry |
| Name | Carnitine chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.36 Ų | RDKit |
| 58.53 Ų | chempirical lib | |
| LogP | -1.3847 | RDKit |
| Molar Refractivity | 45.77820000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 197.081871052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 197.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16ClNO3.
