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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
Names and Synonyms:
Carbachol
Ethanaminium, 2-[(aminocarbonyl)oxy]-N,N,N-trimethyl-, chloride (1:1)
Choline, chloride, carbamate
Ethanaminium, 2-[(aminocarbonyl)oxy]-N,N,N-trimethyl-, chloride
Carbachol
Carbachol chloride
Carbacholine
Carbacholine chloride
Carbaminoylcholine chloride
Carbamoylcholine chloride
Carbamylcholine chloride
Carbochol
Carbocholine
Carcholin
Choline carbamate chloride
γ-Carbamoyl choline chloride
Doryl
(2-Hydroxyethyl)trimethyl ammonium chloride carbamate
Jestryl
Lentin
Moryl
Carbaminocholine chloride
Coletyl
Vasoperif
Doryl (pharmaceutical)
Carbamiotin
Carbocholin
Carbyl
Carbacholin
Carbacolina
(2-Carbamoyloxyethyl)trimethylammonium chloride
Carbamoylcholine-hydrochloride
Miostat
Isopto Carbachol
Carbastat Intraocular
2-(Trimethylazaniumyl)ethyl carbamate chloride
Identifiers:
SMILES:
C[N+](C)(C)CCOC(=N)[O-].Cl
InChI:
InChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H
Key Properties
Melting Point
210 °C (decomp)
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 | 182.65 g/mol | CAS Common Chemistry |
| 182.651 g/mol | RDKit | |
| 182.0822054 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 43.82610000000002 | RDKit |
