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1,2-Dimethyl-3-Propylimidazolium Bis(Trifluoromethylsulfonyl)Imide
CAS: 169051-76-7 | C10H15F6N3O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
169051-76-7
Molecular Formula:
C10H15F6N3O4S2
Molecular Mass:
419.37 g/mol
Names and Synonyms:
1,2-Dimethyl-3-Propylimidazolium Bis(Trifluoromethylsulfonyl)Imide
1H-Imidazolium, 1,2-dimethyl-3-propyl-, salt with 1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]methanesulfonamide (1:1)
Methanesulfonamide, 1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]-, ion(1-), 1,2-dimethyl-3-propyl-1H-imidazolium
1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
1,2-Dimethyl-3-propylimidazolium-bis(trifluoromethanesulfonyl)imide
1,2-Dimethyl-3-propylimidazolium bis[(trifluoromethyl)sulfonyl]amide
Identifiers:
SMILES:
CCCn1cc[n+](C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
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
Key Properties
Melting Point
11.29 °C
CAS Common Chemistry
Density
1.45 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 419.37 g/mol | CAS Common Chemistry |
| 419.369 g/mol | RDKit | |
| 419.04081728 g/mol | RDKit | |
| Density | 1.45 g/cm³ | CAS Common Chemistry |
| 1.4542 g/cm3 @ Temp: 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 |
| 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 |
| Molar Refractivity | 73.94460000000002 | RDKit |
