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Molecule
1-Decyl-3-Methylimidazolium Chloride
CAS: 171058-18-7 · C14H27ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 171058-18-7
- Molecular Formula
- C14H27ClN2
- Molecular Mass
- 258.84 g/mol
Identifiers
CAS Registry Number
171058-18-7
SMILES
CCCCCCCCCCn1cc[n+](C)c1.[Cl-]
InChI Key
HTZVLLVRJHAJJF-UHFFFAOYSA-M
InChI
InChI=1S/C14H27N2.ClH/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;/h12-14H,3-11H2,1-2H3;1H/q+1;/p-1
Names and Synonyms
- 1-Decyl-3-Methylimidazolium Chloride Systematic Name
- 1H-Imidazolium, 3-decyl-1-methyl-, chloride (1:1) Synonym
- 1H-Imidazolium, 1-decyl-3-methyl-, chloride Synonym
- 1-Decyl-3-methylimidazolium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.84 g/mol | CAS Common Chemistry |
| 258.837 g/mol | RDKit | |
| 259.842 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].C1=C[N+](=CN1C)CCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H27N2.ClH/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;/h12-14H,3-11H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=HTZVLLVRJHAJJF-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 38.02 °C | CAS Common Chemistry |
| Name | 1-Decyl-3-methylimidazolium chloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 8.809999999999999 Ų | RDKit |
| 8.81 Ų | RDKit | |
| LogP | 0.45730000000000093 | RDKit |
| 0.4573 | RDKit | |
| Molar Refractivity | 68.21800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7857 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 258.186276544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 258.84 g/mol. Edit any field — others recompute live.
