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Lauroylcholine Chloride
CAS: 25234-60-0 | C17H36ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25234-60-0
Molecular Formula:
C17H36ClNO2
Molecular Mass:
321.93 g/mol
Names and Synonyms:
Lauroylcholine Chloride
Ethanaminium, N,N,N-trimethyl-2-[(1-oxododecyl)oxy]-, chloride (1:1)
Choline, chloride, laurate
Ethanaminium, N,N,N-trimethyl-2-[(1-oxododecyl)oxy]-, chloride
Lauric acid, ester with choline chloride
Lauroylcholine chloride
O-Lauroylcholine chloride
N-[β-(Dodecanoyloxy)ethyl]trimethylammonium chloride
Choline laurate chloride
LM 2MC
N-Lauroylcholine chloride
Identifiers:
SMILES:
CCCCCCCCCCCC(=O)OCC[N+](C)(C)C.[Cl-]
InChI:
InChI=1S/C17H36NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-17(19)20-16-15-18(2,3)4;/h5-16H2,1-4H3;1H/q+1;/p-1
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 | 321.93 g/mol | CAS Common Chemistry |
| 321.933 g/mol | RDKit | |
| 321.243457072 g/mol | RDKit | |
| Canonical SMILES | [Cl-].O=C(OCC[N+](C)(C)C)CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H36NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-17(19)20-16-15-18(2,3)4;/h5-16H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=BBJUKVPDIPYNBS-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Lauroylcholine chloride | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.1607000000000016 | RDKit |
| Molar Refractivity | 85.70240000000007 | RDKit |
