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Molecule
Acetylcholine Bromide
CAS: 66-23-9 · C7H16BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66-23-9
- Molecular Formula
- C7H16BrNO2
- Molecular Mass
- 226.11 g/mol
Identifiers
CAS Registry Number
66-23-9
SMILES
CC(=O)OCC[N+](C)(C)C.[Br-]
InChI Key
ZEHGKSPCAMLJDC-UHFFFAOYSA-M
InChI
InChI=1S/C7H16NO2.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Acetylcholine Bromide Synonym
- Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, bromide (1:1) Synonym
- Choline acetate (ester), bromide Synonym
- Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, bromide Synonym
- Choline, acetyl-, bromide Synonym
- Acetylcholine bromide Synonym
- Pragmoline Synonym
- Tonocholin B Synonym
- Acetylcholine bromhydrate Synonym
- N,N,N-Trimethyl-2-acetoxyethylammonium bromide Synonym
- Acetylcholine hydrobromide Synonym
- Trimethyl(2-acetoxyethyl)ammonium bromide Synonym
- (2-Acetyloxyethyl)trimethylammonium bromide Synonym
- [2-(Acetyloxy)ethyl]trimethylazanium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.11 g/mol | CAS Common Chemistry |
| 226.114 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OCC[N+](C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H16NO2.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZEHGKSPCAMLJDC-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 146 °C | CAS Common Chemistry |
| Name | Acetylcholine bromide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | -2.740299999999996 | RDKit |
| -2.7403 | RDKit | |
| Molar Refractivity | 39.5324 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 225.036440852 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 |
|---|
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 = 226.11 g/mol. Edit any field — others recompute live.
