Back to Search
Molecule
1,3-Dimethylimidazolium Iodide
CAS: 4333-62-4 · C5H9IN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4333-62-4
- Molecular Formula
- C5H9IN2
- Molecular Mass
- 224.05 g/mol
Identifiers
CAS Registry Number
4333-62-4
SMILES
Cn1cc[n+](C)c1.[I-]
InChI Key
ARSMIBSHEYKMJT-UHFFFAOYSA-M
InChI
InChI=1S/C5H9N2.HI/c1-6-3-4-7(2)5-6;/h3-5H,1-2H3;1H/q+1;/p-1
Names and Synonyms
- 1,3-Dimethylimidazolium Iodide Synonym
- 1H-Imidazolium, 1,3-dimethyl-, iodide (1:1) Synonym
- Imidazolium, 1,3-dimethyl-, iodide Synonym
- 1H-Imidazolium, 1,3-dimethyl-, iodide Synonym
- 1,3-Dimethylimidazolium iodide Synonym
- 1-Methylimidazole methiodide Synonym
- N,N′-Dimethylimidazolium iodide Synonym
- 1,3-Dimethyl-1H-imidazolium iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.05 g/mol | CAS Common Chemistry |
| 224.045 g/mol | RDKit | |
| 225.053 g/mol | chempirical lib | |
| Canonical SMILES | [I-].C1=C[N+](=CN1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9N2.HI/c1-6-3-4-7(2)5-6;/h3-5H,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=ARSMIBSHEYKMJT-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 52-54 °C | CAS Common Chemistry |
| Name | 1,3-Dimethylimidazolium iodide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 8.809999999999999 Ų | RDKit |
| 8.81 Ų | RDKit | |
| LogP | -3.146399999999998 | RDKit |
| -3.1464 | RDKit | |
| Molar Refractivity | 26.588999999999988 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 223.981046288 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
Convert
Quick conversion
MW = 224.05 g/mol. Edit any field — others recompute live.
