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Acetylcholine Iodide
CAS: 2260-50-6 | C7H16INO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2260-50-6
Molecular Formula:
C7H16INO2
Molecular Mass:
273.11 g/mol
Names and Synonyms:
Acetylcholine Iodide
Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, iodide (1:1)
Choline acetate (ester), iodide
Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, iodide
Choline, acetyl-, iodide
Acetylcholine iodide
2-(Dimethylamino)ethyl acetate methiodide
Identifiers:
SMILES:
CC(=O)OCC[N+](C)(C)C.[I-]
InChI:
InChI=1S/C7H16NO2.HI/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
Key Properties
Melting Point
160-162 °C
CAS Common Chemistry
Density
1.43 g/cm³
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 | 273.11 g/mol | CAS Common Chemistry |
| 273.11400000000003 g/mol | RDKit | |
| 273.022576752 g/mol | RDKit | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.43 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [I-].O=C(OCC[N+](C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H16NO2.HI/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=SMBBQHHYSLHDHF-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 160-162 °C | CAS Common Chemistry |
| Name | Acetylcholine iodide | 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 |
