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Molecule
1,2-Dimethyl-3-Propylimidazolium Bis(Trifluoromethylsulfonyl)Imide
CAS: 169051-76-7 · C10H15F6N3O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 169051-76-7
- Molecular Formula
- C10H15F6N3O4S2
- Molecular Mass
- 419.37 g/mol
Identifiers
CAS Registry Number
169051-76-7
SMILES
CCCn1cc[n+](C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChI Key
XOZHIVUWCICHSQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H15N2.C2F6NO4S2/c1-4-5-10-7-6-9(3)8(10)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-7H,4-5H2,1-3H3;/q+1;-1
Names and Synonyms
- 1,2-Dimethyl-3-Propylimidazolium Bis(Trifluoromethylsulfonyl)Imide Systematic Name
- 1H-Imidazolium, 1,2-dimethyl-3-propyl-, salt with 1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]methanesulfonamide (1:1) Synonym
- Methanesulfonamide, 1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]-, ion(1-), 1,2-dimethyl-3-propyl-1H-imidazolium Synonym
- 1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide Synonym
- 1,2-Dimethyl-3-propylimidazolium-bis(trifluoromethanesulfonyl)imide Synonym
- 1,2-Dimethyl-3-propylimidazolium bis[(trifluoromethyl)sulfonyl]amide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 419.37 g/mol | CAS Common Chemistry |
| 419.369 g/mol | RDKit | |
| 420.363 g/mol | chempirical lib | |
| Density | 1.45 g/cm³ | CAS Common Chemistry |
| 1.4542 g/cm3 @ 30.9-31.3 °C | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.C1=C[N+](=C(N1C)C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H15N2.C2F6NO4S2/c1-4-5-10-7-6-9(3)8(10)2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-7H,4-5H2,1-3H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=XOZHIVUWCICHSQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 11.29 °C | CAS Common Chemistry |
| Name | 1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 91.19 Ų | RDKit |
| LogP | 2.09032 | RDKit |
| 2.0903 | RDKit | |
| Molar Refractivity | 73.94460000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 419.04081728 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 419.37 g/mol; density = 1.450 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15F6N3O4S2.
