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Molecule
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
Identifiers
CAS Registry Number
25234-60-0
SMILES
CCCCCCCCCCCC(=O)OCC[N+](C)(C)C.[Cl-]
InChI Key
BBJUKVPDIPYNBS-UHFFFAOYSA-M
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
Names and Synonyms
- Lauroylcholine Chloride Common Name
- Ethanaminium, N,N,N-trimethyl-2-[(1-oxododecyl)oxy]-, chloride (1:1) Synonym
- Choline, chloride, laurate Synonym
- Ethanaminium, N,N,N-trimethyl-2-[(1-oxododecyl)oxy]-, chloride Synonym
- Lauric acid, ester with choline chloride Synonym
- Lauroylcholine chloride Synonym
- O-Lauroylcholine chloride Synonym
- N-[β-(Dodecanoyloxy)ethyl]trimethylammonium chloride Synonym
- Choline laurate chloride Synonym
- LM 2MC Synonym
- N-Lauroylcholine chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.93 g/mol | CAS Common Chemistry |
| 321.933 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 |
| 1.1607 | RDKit | |
| Molar Refractivity | 85.70240000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9412 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 321.243457072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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.
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MW = 321.93 g/mol. Edit any field — others recompute live.
