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Bethanechol Chloride
CAS: 590-63-6 | C7H17ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
590-63-6
Molecular Formula:
C7H17ClN2O2
Molecular Mass:
196.68 g/mol
Names and Synonyms:
Bethanechol Chloride
1-Propanaminium, 2-[(aminocarbonyl)oxy]-N,N,N-trimethyl-, chloride (1:1)
(2-Hydroxypropyl)trimethylammonium chloride carbamate
Ammonium, (2-hydroxypropyl)trimethyl-, chloride, carbamate
1-Propanaminium, 2-[(aminocarbonyl)oxy]-N,N,N-trimethyl-, chloride
Bethanechol chloride
Carbamylmethylcholine chloride
Mechothane
β-Methylcholine chloride urethan
Urecholine
Urecholine chloride
Mechotane
Myocholine
Mictone
Myotonine chloride
Uro-Carb
β-Methyl carbachol chloride
Trimethyl(2-carbamoyloxypropyl)ammonium chloride
Mecothane
Besacholine
(±)-Bethanechol
Myotonachol
NSC 30783
1-(Trimethylazaniumyl)propan-2-yl carbamate chloride
Identifiers:
SMILES:
CC(C[N+](C)(C)C)OC(=N)[O-].Cl
InChI:
InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H
Key Properties
Melting Point
218-219 °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 | 196.68 g/mol | CAS Common Chemistry |
| 196.678 g/mol | RDKit | |
| 196.097855464 g/mol | RDKit | |
| Canonical SMILES | [Cl-].O=C(OC(C)C[N+](C)(C)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H | CAS Common Chemistry |
| InChI Key | InChIKey=XXRMYXBSBOVVBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218-219 °C (decomp) | CAS Common Chemistry |
| Name | Bethanechol chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | -0.1854300000000001 | RDKit |
| Molar Refractivity | 48.421100000000024 | RDKit |
