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Molecule
Bethanechol Chloride
CAS: 590-63-6 · C7H17ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 590-63-6
- Molecular Formula
- C7H17ClN2O2
- Molecular Mass
- 196.68 g/mol
Identifiers
CAS Registry Number
590-63-6
SMILES
CC(C[N+](C)(C)C)OC(=N)[O-].Cl
InChI Key
XXRMYXBSBOVVBH-UHFFFAOYSA-N
InChI
InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H
Names and Synonyms
- Bethanechol Chloride Synonym
- 1-Propanaminium, 2-[(aminocarbonyl)oxy]-N,N,N-trimethyl-, chloride (1:1) Synonym
- (2-Hydroxypropyl)trimethylammonium chloride carbamate Synonym
- Ammonium, (2-hydroxypropyl)trimethyl-, chloride, carbamate Synonym
- 1-Propanaminium, 2-[(aminocarbonyl)oxy]-N,N,N-trimethyl-, chloride Synonym
- Bethanechol chloride Synonym
- Carbamylmethylcholine chloride Synonym
- Mechothane Synonym
- β-Methylcholine chloride urethan Synonym
- Urecholine Synonym
- Urecholine chloride Synonym
- Mechotane Synonym
- Myocholine Synonym
- Mictone Synonym
- Myotonine chloride Synonym
- Uro-Carb Synonym
- β-Methyl carbachol chloride Synonym
- Trimethyl(2-carbamoyloxypropyl)ammonium chloride Synonym
- Mecothane Synonym
- Besacholine Synonym
- (±)-Bethanechol Synonym
- Myotonachol Synonym
- NSC 30783 Synonym
- 1-(Trimethylazaniumyl)propan-2-yl carbamate chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.68 g/mol | CAS Common Chemistry |
| 196.678 g/mol | RDKit | |
| 196.675 g/mol | chempirical lib | |
| 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 |
| -0.1854 | RDKit | |
| Molar Refractivity | 48.421100000000024 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 196.097855464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 196.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H17ClN2O2.
