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Molecule
Atropine Methyl Bromide
CAS: 2870-71-5 · C18H26BrNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2870-71-5
- Molecular Formula
- C18H26BrNO3
- Molecular Mass
- 384.31 g/mol
Identifiers
CAS Registry Number
2870-71-5
SMILES
C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.[Br-]
InChI Key
XMLNCADGRIEXPK-KUMOIWDRNA-M
InChI
InChI=1/C18H26NO3.BrH/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;/h3-7,14-17,20H,8-12H2,1-2H3;1H/q+1;/p-1/t14-,15+,16+,17?;
Names and Synonyms
- Atropine Methyl Bromide Common Name
- 8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, bromide (1:1), (3-endo)- Synonym
- 8-Methylatropinium bromide Synonym
- 1αH,5αH-Tropanium, 3α-hydroxy-8-methyl-, bromide, (±)-tropate Synonym
- 8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, bromide, endo-(±)- Synonym
- 8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, bromide, (3-endo)- Synonym
- Atropine methobromide Synonym
- Hyoscyamine methyl bromide Synonym
- Methylatropine bromide Synonym
- Atropine methyl bromide Synonym
- Methylatropinium bromide Synonym
- N-Methylatropine bromide Synonym
- Mintussin Synonym
- Mydriasin Synonym
- Tropin Synonym
- N-Methylatropinium bromide Synonym
- 8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, bromide, endo- Synonym
- NSC 61810 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.31 g/mol | CAS Common Chemistry |
| 384.314 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OC1CC2CCC(C1)[N+]2(C)C)C(C=3C=CC=CC3)CO | CAS Common Chemistry |
| InChI | InChI=1/C18H26NO3.BrH/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;/h3-7,14-17,20H,8-12H2,1-2H3;1H/q+1;/p-1/t14-,15+,16+,17?; | CAS Common Chemistry |
| InChI Key | InChIKey=XMLNCADGRIEXPK-KUMOIWDRNA-M | CAS Common Chemistry |
| Melting Point | 222-223 °C | CAS Common Chemistry |
| Name | Atropine methyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | -0.9204999999999972 | RDKit |
| -0.9205 | RDKit | |
| Molar Refractivity | 84.30120000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 383.109605792 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 384.31 g/mol. Edit any field — others recompute live.
