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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
Names and Synonyms:
1,3-Dimethylimidazolium Iodide
1H-Imidazolium, 1,3-dimethyl-, iodide (1:1)
Imidazolium, 1,3-dimethyl-, iodide
1H-Imidazolium, 1,3-dimethyl-, iodide
1,3-Dimethylimidazolium iodide
1-Methylimidazole methiodide
N,N′-Dimethylimidazolium iodide
1,3-Dimethyl-1H-imidazolium iodide
Identifiers:
SMILES:
Cn1cc[n+](C)c1.[I-]
InChI:
InChI=1S/C5H9N2.HI/c1-6-3-4-7(2)5-6;/h3-5H,1-2H3;1H/q+1;/p-1
Key Properties
Melting Point
52-54 °C
CAS Common Chemistry
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 | 224.05 g/mol | CAS Common Chemistry |
| 224.045 g/mol | RDKit | |
| 223.981046288 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 8.809999999999999 Ų | RDKit |
| LogP | -3.146399999999998 | RDKit |
| Molar Refractivity | 26.588999999999988 | RDKit |
