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Molecule
(+)-Carnitine
CAS: 541-14-0 · C7H15NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 541-14-0
- Molecular Formula
- C7H15NO3
- Molecular Mass
- 161.20 g/mol
Identifiers
CAS Registry Number
541-14-0
SMILES
C[N+](C)(C)C[C@@H](O)CC(=O)[O-]
InChI Key
PHIQHXFUZVPYII-LURJTMIESA-N
InChI
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1
Names and Synonyms
- (+)-Carnitine Common Name
- 1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt, (2S)- Synonym
- Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, D- Synonym
- 1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt, (S)- Synonym
- (+)-Carnitine Synonym
- d-Carnitine Synonym
- D-(+)-Carnitine Synonym
- D-Carnitine Synonym
- (+)-D-Carnitine Synonym
- (S)-3-Hydroxy-4-(trimethylammonio)butanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.20 g/mol | CAS Common Chemistry |
| 161.20099999999996 g/mol | RDKit | |
| 161.201 g/mol | RDKit | |
| InChI | InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1 | CAS Common Chemistry |
| Canonical SMILES | O=C([O-])CC(O)C[N+](C)(C)C | CAS Common Chemistry |
| InChI Key | InChIKey=PHIQHXFUZVPYII-LURJTMIESA-N | CAS Common Chemistry |
| Name | (+)-Carnitine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | -1.8064999999999984 | RDKit |
| -1.8065 | RDKit | |
| Molar Refractivity | 38.5302 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 161.10519334 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
160
140
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20
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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 = 161.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H15NO3.
