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Molecule
1-Ethyl-3-Methylimidazolium Dicyanamide
CAS: 370865-89-7 · C8H11N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 370865-89-7
- Molecular Formula
- C8H11N5
- Molecular Mass
- 177.21 g/mol
Identifiers
CAS Registry Number
370865-89-7
SMILES
CCn1cc[n+](C)c1.N#C[N-]C#N
InChI Key
MKHFCTXNDRMIDR-UHFFFAOYSA-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
Names and Synonyms
- 1-Ethyl-3-Methylimidazolium Dicyanamide Systematic Name
- 1-Ethyl-3-methylimidazolium dicyanimide Synonym
- 1H-Imidazolium, 3-ethyl-1-methyl-, salt with N-cyanocyanamide (1:1) Synonym
- 1H-Imidazolium, 1-ethyl-3-methyl-, salt with cyanocyanamide (1:1) Synonym
- Cyanamide, cyano-, ion(1-), 1-ethyl-3-methyl-1H-imidazolium Synonym
- 1-Ethyl-3-methylimidazolium dicyanamide Synonym
- 1-Ethyl-3-methylimidazolium dicyanoamide Synonym
- 1-Methyl-3-ethylimidazolium dicyanamide Synonym
- Basionics VS 03 Synonym
- Ethylmethylimidazolium dicyanamide Synonym
- 1-Ethyl-3-methylimidazolium dicyanamide(1-) Synonym
- VS 03 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.21 g/mol | CAS Common Chemistry |
| 177.211 g/mol | RDKit | |
| 178.219 g/mol | chempirical lib | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.08 g/cm3 @ 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 |
| 2 | 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 |
| 0.6548 | RDKit | |
| Molar Refractivity | 45.867000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 177.10144535199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 177.21 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
