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Molecule
Butyrylcholine Iodide
CAS: 2494-56-6 · C9H20INO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2494-56-6
- Molecular Formula
- C9H20INO2
- Molecular Mass
- 301.17 g/mol
Identifiers
CAS Registry Number
2494-56-6
SMILES
CCCC(=O)OCC[N+](C)(C)C.[I-]
InChI Key
GALNBQVDMJRFGJ-UHFFFAOYSA-M
InChI
InChI=1S/C9H20NO2.HI/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Butyrylcholine Iodide Synonym
- Ethanaminium, N,N,N-trimethyl-2-(1-oxobutoxy)-, iodide (1:1) Synonym
- Choline, iodide, butyrate Synonym
- Ethanaminium, N,N,N-trimethyl-2-(1-oxobutoxy)-, iodide Synonym
- Butyric acid, ester with choline iodide Synonym
- Butyrylcholine iodide Synonym
- Butyrocholine iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.17 g/mol | CAS Common Chemistry |
| 301.168 g/mol | RDKit | |
| Canonical SMILES | [I-].O=C(OCC[N+](C)(C)C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H20NO2.HI/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=GALNBQVDMJRFGJ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 89-90 °C | CAS Common Chemistry |
| Name | Butyrylcholine iodide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | -1.9600999999999955 | RDKit |
| -1.9601 | RDKit | |
| Molar Refractivity | 48.766400000000026 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 301.05387688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 301.17 g/mol. Edit any field — others recompute live.
