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Molecule
Lithium Acetylide-Ethylenediamine Complex
CAS: 6867-30-7 · C4H9LiN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6867-30-7
- Molecular Formula
- C4H9LiN2
- Molecular Mass
- 92.07099999999998 g/mol
Identifiers
CAS Registry Number
6867-30-7
SMILES
NCCN.[C-]#C.[Li+]
InChI Key
WMWSRIHFAVOHSW-UHFFFAOYSA-N
InChI
InChI=1S/C2H8N2.C2H.Li/c3-1-2-4;1-2;/h1-4H2;1H;/q;-1;+1
Names and Synonyms
- Lithium Acetylide-Ethylenediamine Complex Common Name
- Lithium, (1,2-ethanediamine-κN1,κN2)ethynyl- Synonym
- Ethylenediamine, compd. with lithium acetylide (Li(HC2)) (1:1) Synonym
- Lithium, (1,2-ethanediamine-N,N′)ethynyl- Synonym
- Lithium, (1,2-ethanediamine-κN,κN′)ethynyl- Synonym
- Lithium acetylide (Li(HC2)), compd. with ethylenediamine (1:1) Synonym
- (1,2-Ethanediamine-κN1,κN2)ethynyllithium Synonym
- Ethynyllithium complex with 1,2-ethanediamine (1:1) Synonym
- (1,2-Ethanediamine-N,N′)ethynyllithium Synonym
- Ethylenediamine compd. with Li acetylide Synonym
- Lithium acetylide-ethylenediamine (1:1) Synonym
- (Acetylido)(ethylenediamine)lithium Synonym
- (1,2-Diaminoethane)(ethynyl)lithium Synonym
- Lithium acetylide-ethylenediamine complex Synonym
- Ethynyl lithium-ethylene diamine complex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | C#[C-][Li+]1[NH2]CC[NH2]1 | CAS Common Chemistry |
| InChI | InChI=1S/C2H8N2.C2H.Li/c3-1-2-4;1-2;/h1-4H2;1H;/q;-1;+1 | CAS Common Chemistry |
| InChI Key | InChIKey=WMWSRIHFAVOHSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lithium acetylide-ethylenediamine complex | CAS Common Chemistry |
| Molecular Mass | 92.07099999999998 g/mol | RDKit |
| 92.092577838 g/mol | RDKit | |
| 92.071 g/mol | RDKit | |
| 94.087 g/mol | chempirical lib | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | -3.8862099999999993 | RDKit |
| -3.8862 | RDKit | |
| Molar Refractivity | 26.2968 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 92.07 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 92.07 g/mol. Edit any field — others recompute live.
