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1-Propanaminium, 3-Carboxy-2-Hydroxy-N,N,N-Trimethyl-, Chloride (1:1), (2S)-
CAS: 10017-44-4 | C7H16ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10017-44-4
Molecular Formula:
C7H16ClNO3
Molecular Mass:
197.66 g/mol
Names and Synonyms:
1-Propanaminium, 3-Carboxy-2-Hydroxy-N,N,N-Trimethyl-, Chloride (1:1), (2S)-
1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride (1:1), (2S)-
Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, chloride, (+)-
1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride, (S)-
1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride, (2S)-
(+)-Carnitine hydrochloride
(S)-Carnitine hydrochloride
d-Carnitine chloride
(S)-3-Carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium chloride
(S)-3-Hydroxy-4-(trimethylammonio)butanoate hydrochloride
Identifiers:
SMILES:
C[N+](C)(C)C[C@@H](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/t6-;/m0./s1
Key Properties
Melting Point
135-137 °C
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/t6-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JXXCENBLGFBQJM-RGMNGODLSA-N | CAS Common Chemistry |
| Melting Point | 135-137 °C | CAS Common Chemistry |
| Name | 1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride (1:1), (2S)- | 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 |
