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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
Names and Synonyms:
Carnitine Chloride
1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride (1:1)
1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride, (±)-
Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, chloride, (±)-
1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride
Bicarnesine
DL-Carnitine hydrochloride
(±)-Carnitine chloride
(±)-Carnitine hydrochloride
DL-Carnitine chloride
d,l-Carnitine hydrochloride
Carnitine, hydrochloride
Carnitine chloride
Monocamin
(3-Carboxy-2-hydroxypropyl)trimethylammonium chloride
Aplegin
(3-Carboxy-2-hydroxypropyl)trimethylazanium chloride
Identifiers:
SMILES:
C[N+](C)(C)CC(O)CC(=O)[O-].Cl
InChI:
InChI=1S/C7H15NO3.ClH/c1-8(2,3)5-6(9)4-7(10)11;/h6,9H,4-5H2,1-3H3;1H
Key Properties
Melting Point
137-139 °C @ Solvent: Acetone, Ethanol
CAS Common Chemistry
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 | 197.66 g/mol | CAS Common Chemistry |
| 197.66199999999998 g/mol | RDKit | |
| 197.081871052 g/mol | RDKit | |
| 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 |
| LogP | -1.3847 | RDKit |
| Molar Refractivity | 45.77820000000003 | RDKit |
