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Acetylcholine Bromide
CAS: 66-23-9 | C7H16BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66-23-9
Molecular Formula:
C7H16BrNO2
Molecular Mass:
226.11 g/mol
Names and Synonyms:
Acetylcholine Bromide
Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, bromide (1:1)
Choline acetate (ester), bromide
Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, bromide
Choline, acetyl-, bromide
Acetylcholine bromide
Pragmoline
Tonocholin B
Acetylcholine bromhydrate
N,N,N-Trimethyl-2-acetoxyethylammonium bromide
Acetylcholine hydrobromide
Trimethyl(2-acetoxyethyl)ammonium bromide
(2-Acetyloxyethyl)trimethylammonium bromide
[2-(Acetyloxy)ethyl]trimethylazanium bromide
Identifiers:
SMILES:
CC(=O)OCC[N+](C)(C)C.[Br-]
InChI:
InChI=1S/C7H16NO2.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
Key Properties
Melting Point
146 °C
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 | 226.11 g/mol | CAS Common Chemistry |
| 226.114 g/mol | RDKit | |
| 225.036440852 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 |
| Molar Refractivity | 39.5324 | RDKit |
