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(+)-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
Names and Synonyms:
(+)-Carnitine
1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt, (2S)-
Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, D-
1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt, (S)-
(+)-Carnitine
d-Carnitine
D-(+)-Carnitine
D-Carnitine
(+)-D-Carnitine
(S)-3-Hydroxy-4-(trimethylammonio)butanoate
Identifiers:
SMILES:
C[N+](C)(C)C[C@@H](O)CC(=O)[O-]
InChI:
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1
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 | 161.20 g/mol | CAS Common Chemistry |
| 161.20099999999996 g/mol | RDKit | |
| 161.10519334 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 |
| LogP | -1.8064999999999984 | RDKit |
| Molar Refractivity | 38.5302 | RDKit |
