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Molecule
1-Methyl-3-Propylimidazolium Iodide
CAS: 119171-18-5 · C7H13IN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119171-18-5
- Molecular Formula
- C7H13IN2
- Molecular Mass
- 252.10 g/mol
Identifiers
CAS Registry Number
119171-18-5
SMILES
CCCn1cc[n+](C)c1.[I-]
InChI Key
IVCMUVGRRDWTDK-UHFFFAOYSA-M
InChI
InChI=1S/C7H13N2.HI/c1-3-4-9-6-5-8(2)7-9;/h5-7H,3-4H2,1-2H3;1H/q+1;/p-1
Names and Synonyms
- 1-Methyl-3-Propylimidazolium Iodide Systematic Name
- 1H-Imidazolium, 1-methyl-3-propyl-, iodide (1:1) Synonym
- 1H-Imidazolium, 1-methyl-3-propyl-, iodide Synonym
- 1-Methyl-3-propylimidazolium iodide Synonym
- 1-Propyl-3-methylimidazolium iodide Synonym
- 1-Methyl-3-n-propylimidazolium iodide Synonym
- Methylpropylimidazolium iodide Synonym
- MPII Synonym
- MPrZ-I Synonym
- 3-Propyl-1-methylimidazolium iodide Synonym
- PMII Synonym
- 3-Methyl-1-propylimidazolium iodide Synonym
- 1-Methyl-3-propyl-1H-imidazolium iodide Synonym
- 1-Methyl-3-propyl-1H-imidazol-3-ium iodide Synonym
- 3-Methyl-1-propyl-1H-imidazol-3-ium iodide Synonym
- 1-Propyl-3-methyl-1H-imidazol-3-ium iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.10 g/mol | CAS Common Chemistry |
| 252.09899999999996 g/mol | RDKit | |
| 252.099 g/mol | RDKit | |
| 253.107 g/mol | chempirical lib | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.49 g/cm3 @ 85 °C | CAS Common Chemistry | |
| Canonical SMILES | [I-].C1=C[N+](=CN1C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H13N2.HI/c1-3-4-9-6-5-8(2)7-9;/h5-7H,3-4H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=IVCMUVGRRDWTDK-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 17.0 °C | CAS Common Chemistry |
| Name | 1-Methyl-3-propylimidazolium iodide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 8.809999999999999 Ų | RDKit |
| 8.81 Ų | RDKit | |
| LogP | -2.273399999999997 | RDKit |
| -2.2734 | RDKit | |
| Molar Refractivity | 35.898999999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| Exact Mass | 252.01234641599999 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 = 252.10 g/mol; density = 1.490 g/mL. Edit any field — others recompute live.
