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Molecule
Eschenmoser'S Salt
CAS: 33797-51-2 · C3H8IN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33797-51-2
- Molecular Formula
- C3H8IN
- Molecular Mass
- 185.01 g/mol
Identifiers
CAS Registry Number
33797-51-2
SMILES
C=[N+](C)C.[I-]
InChI Key
VVDUZZGYBOWDSQ-UHFFFAOYSA-M
InChI
InChI=1S/C3H8N.HI/c1-4(2)3;/h1H2,2-3H3;1H/q+1;/p-1
Names and Synonyms
- Eschenmoser'S Salt Synonym
- Methanaminium, N-methyl-N-methylene-, iodide Synonym
- Ammonium, dimethylmethylene-, iodide Synonym
- Dimethyl(methylene)ammonium iodide Synonym
- Methylenedimethylammonium iodide Synonym
- Eschenmoser's salt Synonym
- Eschenmoser's reagent Synonym
- N,N-Dimethylmethyleneiminium iodide Synonym
- N,N-Dimethylaminomethyleneammonium iodide Synonym
- Dimethylmethylideneiminium iodide Synonym
- N-Methyl-N-methylenemethanaminium iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.01 g/mol | CAS Common Chemistry |
| 185.00799999999998 g/mol | RDKit | |
| 185.008 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Eschenmoser%27s_salt | CAS Common Chemistry |
| Canonical SMILES | [I-].C=[N+](C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H8N.HI/c1-4(2)3;/h1H2,2-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VVDUZZGYBOWDSQ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 238 °C | CAS Common Chemistry |
| Name | Methanaminium, N-methyl-N-methylene-, iodide | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.01 Ų | RDKit |
| LogP | -3.0368999999999984 | RDKit |
| -3.0369 | RDKit | |
| Molar Refractivity | 19.229399999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 184.970147256 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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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.
External Resources
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MW = 185.01 g/mol. Edit any field — others recompute live.
