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Molecule
1H-Imidazolium, 3-Ethyl-1-Methyl-, Iodide (1:1)
CAS: 35935-34-3 · C6H11IN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35935-34-3
- Molecular Formula
- C6H11IN2
- Molecular Mass
- 238.07 g/mol
Identifiers
CAS Registry Number
35935-34-3
SMILES
CCn1cc[n+](C)c1.[I-]
InChI Key
IKQCDTXBZKMPBB-UHFFFAOYSA-M
InChI
InChI=1S/C6H11N2.HI/c1-3-8-5-4-7(2)6-8;/h4-6H,3H2,1-2H3;1H/q+1;/p-1
Names and Synonyms
- 1H-Imidazolium, 3-Ethyl-1-Methyl-, Iodide (1:1) Systematic Name
- 1H-Imidazolium, 3-ethyl-1-methyl-, iodide (1:1) Synonym
- 1H-Imidazolium, 1-ethyl-3-methyl-, iodide Synonym
- 1-Methylimidazole ethiodide Synonym
- 1-Ethylimidazole methiodide Synonym
- 1-Ethyl-3-methylimidazolium iodide Synonym
- 1-Methyl-3-ethylimidazolium iodide Synonym
- 1-Ethyl-1H-3-methylimidazolium iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.07 g/mol | CAS Common Chemistry |
| 238.072 g/mol | RDKit | |
| 239.08 g/mol | chempirical lib | |
| Canonical SMILES | [I-].C1=C[N+](=CN1C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H11N2.HI/c1-3-8-5-4-7(2)6-8;/h4-6H,3H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=IKQCDTXBZKMPBB-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 80-82 °C | CAS Common Chemistry |
| Name | 1H-Imidazolium, 3-ethyl-1-methyl-, iodide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 8.809999999999999 Ų | RDKit |
| 8.81 Ų | RDKit | |
| LogP | -2.663499999999998 | RDKit |
| -2.6635 | RDKit | |
| Molar Refractivity | 31.281999999999986 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 237.996696352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 238.07 g/mol. Edit any field — others recompute live.
