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Molecule
Carbachol
CAS: 51-83-2 · C6H15ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51-83-2
- Molecular Formula
- C6H15ClN2O2
- Molecular Mass
- 182.65 g/mol
Identifiers
CAS Registry Number
51-83-2
SMILES
C[N+](C)(C)CCOC(=N)[O-].Cl
InChI Key
AIXAANGOTKPUOY-UHFFFAOYSA-N
InChI
InChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H
Names and Synonyms
- Carbachol Common Name
- Carbacolina Synonym
- (2-Carbamoyloxyethyl)trimethylammonium chloride Synonym
- Carbamoylcholine-hydrochloride Synonym
- Miostat Synonym
- Isopto Carbachol Synonym
- Carbastat Intraocular Synonym
- 2-(Trimethylazaniumyl)ethyl carbamate chloride Synonym
- Ethanaminium, 2-[(aminocarbonyl)oxy]-N,N,N-trimethyl-, chloride (1:1) Synonym
- Choline, chloride, carbamate Synonym
- Ethanaminium, 2-[(aminocarbonyl)oxy]-N,N,N-trimethyl-, chloride Synonym
- Carbachol Synonym
- Carbachol chloride Synonym
- Carbacholine Synonym
- Carbacholine chloride Synonym
- Carbaminoylcholine chloride Synonym
- Carbamoylcholine chloride Synonym
- Carbamylcholine chloride Synonym
- Carbochol Synonym
- Carbocholine Synonym
- Carcholin Synonym
- Choline carbamate chloride Synonym
- γ-Carbamoyl choline chloride Synonym
- Doryl Synonym
- (2-Hydroxyethyl)trimethyl ammonium chloride carbamate Synonym
- Jestryl Synonym
- Lentin Synonym
- Moryl Synonym
- Carbaminocholine chloride Synonym
- Coletyl Synonym
- Vasoperif Synonym
- Doryl (pharmaceutical) Synonym
- Carbamiotin Synonym
- Carbocholin Synonym
- Carbyl Synonym
- Carbacholin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.65 g/mol | CAS Common Chemistry |
| 182.651 g/mol | RDKit | |
| 182.648 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O=C(OCC[N+](C)(C)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H | CAS Common Chemistry |
| InChI Key | InChIKey=AIXAANGOTKPUOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210 °C (decomp) | CAS Common Chemistry |
| Name | Carbachol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 56.14 Ų | RDKit |
| LogP | -0.5739300000000004 | RDKit |
| -0.5739 | RDKit | |
| Molar Refractivity | 43.82610000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 182.0822054 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 182.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H15ClN2O2.
