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Molecule
Pyridostigmine Bromide
CAS: 101-26-8 · C9H13BrN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101-26-8
- Molecular Formula
- C9H13BrN2O2
- Molecular Mass
- 261.12 g/mol
Identifiers
CAS Registry Number
101-26-8
SMILES
CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-]
InChI Key
VNYBTNPBYXSMOO-UHFFFAOYSA-M
InChI
InChI=1S/C9H13N2O2.BrH/c1-10(2)9(12)13-8-5-4-6-11(3)7-8;/h4-7H,1-3H3;1H/q+1;/p-1
Names and Synonyms
- Pyridostigmine Bromide Common Name
- Pyridinium, 3-[[(dimethylamino)carbonyl]oxy]-1-methyl-, bromide (1:1) Synonym
- Pyridinium, 3-hydroxy-1-methyl-, bromide, dimethylcarbamate Synonym
- Pyridinium, 3-[[(dimethylamino)carbonyl]oxy]-1-methyl-, bromide Synonym
- 3-Hydroxy-1-methylpyridinium bromide, dimethylcarbamate Synonym
- Carbamic acid, dimethyl-, ester with 3-hydroxy-1-methylpyridinium bromide Synonym
- Ro 1-5130 Synonym
- Kalymin Synonym
- Mestinon Synonym
- Mestinon bromide Synonym
- 1-Methyl-3-hydroxypyridinium bromide dimethylcarbamate Synonym
- Pyridostigmine bromide Synonym
- 3-(Dimethylcarbamyloxy)-1-methylpyridinium bromide Synonym
- Piridostigmin bromide Synonym
- Kalimin Synonym
- Piridostigmin Synonym
- 3-(Dimethylcarbamoyloxy)-1-methylpyridinium bromide Synonym
- Regonol Synonym
- NSC 679759 Synonym
- 3-[[(Dimethylamino)carbonyl]oxy]-1-methylpyridinium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.12 g/mol | CAS Common Chemistry |
| 261.11899999999997 g/mol | RDKit | |
| 261.119 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OC1=CC=C[N+](=C1)C)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N2O2.BrH/c1-10(2)9(12)13-8-5-4-6-11(3)7-8;/h4-7H,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VNYBTNPBYXSMOO-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 152-154 °C | CAS Common Chemistry |
| Name | Pyridostigmine bromide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.42 Ų | RDKit |
| LogP | -2.4244999999999974 | RDKit |
| -2.4245 | RDKit | |
| Molar Refractivity | 47.32900000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 260.016039756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 261.12 g/mol. Edit any field — others recompute live.
