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Molecule
1-Propanaminium, 3-Carboxy-2-Hydroxy-N,N,N-Trimethyl-, Chloride (1:1), (2S)-
CAS: 10017-44-4 · C7H16ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10017-44-4
- Molecular Formula
- C7H16ClNO3
- Molecular Mass
- 197.66 g/mol
Identifiers
CAS Registry Number
10017-44-4
SMILES
C[N+](C)(C)C[C@@H](O)CC(=O)[O-].Cl
InChI Key
JXXCENBLGFBQJM-RGMNGODLSA-N
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
Names and Synonyms
- 1-Propanaminium, 3-Carboxy-2-Hydroxy-N,N,N-Trimethyl-, Chloride (1:1), (2S)- Systematic Name
- 1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride (1:1), (2S)- Synonym
- Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, chloride, (+)- Synonym
- 1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride, (S)- Synonym
- 1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, chloride, (2S)- Synonym
- (+)-Carnitine hydrochloride Synonym
- (S)-Carnitine hydrochloride Synonym
- d-Carnitine chloride Synonym
- (S)-3-Carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium chloride Synonym
- (S)-3-Hydroxy-4-(trimethylammonio)butanoate hydrochloride 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/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 |
| Formal Charge | 0 | chempirical lib |
| 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 |
| 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...
10 ppm
9
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 197.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16ClNO3.
