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1-Ethyl-3-Methylimidazolium Dicyanamide
CAS: 370865-89-7 | C8H11N5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
370865-89-7
Molecular Formula:
C8H11N5
Molecular Mass:
177.21 g/mol
Names and Synonyms:
1-Ethyl-3-Methylimidazolium Dicyanamide
1-Ethyl-3-methylimidazolium dicyanimide
1H-Imidazolium, 3-ethyl-1-methyl-, salt with N-cyanocyanamide (1:1)
1H-Imidazolium, 1-ethyl-3-methyl-, salt with cyanocyanamide (1:1)
Cyanamide, cyano-, ion(1-), 1-ethyl-3-methyl-1H-imidazolium
1-Ethyl-3-methylimidazolium dicyanamide
1-Ethyl-3-methylimidazolium dicyanoamide
1-Methyl-3-ethylimidazolium dicyanamide
Basionics VS 03
Ethylmethylimidazolium dicyanamide
1-Ethyl-3-methylimidazolium dicyanamide(1-)
VS 03
Identifiers:
SMILES:
CCn1cc[n+](C)c1.N#C[N-]C#N
InChI:
InChI=1S/C6H11N2.C2N3/c1-3-8-5-4-7(2)6-8;3-1-5-2-4/h4-6H,3H2,1-2H3;/q+1;-1
Key Properties
Melting Point
-12 °C
CAS Common Chemistry
Density
1.08 g/cm³
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 | 177.21 g/mol | CAS Common Chemistry |
| 177.211 g/mol | RDKit | |
| 177.10144535199998 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.08 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Canonical SMILES | N#C[N-]C#N.C1=C[N+](=CN1C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H11N2.C2N3/c1-3-8-5-4-7(2)6-8;3-1-5-2-4/h4-6H,3H2,1-2H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=MKHFCTXNDRMIDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -12 °C | CAS Common Chemistry |
| Name | 1-Ethyl-3-methylimidazolium dicyanamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.49 Ų | RDKit |
| LogP | 0.6547599999999998 | RDKit |
| Molar Refractivity | 45.867000000000026 | RDKit |
