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Atropine Methyl Bromide
CAS: 2870-71-5 | C18H26BrNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2870-71-5
Molecular Formula:
C18H26BrNO3
Molecular Mass:
384.31 g/mol
Names and Synonyms:
Atropine Methyl Bromide
8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, bromide (1:1), (3-endo)-
8-Methylatropinium bromide
1αH,5αH-Tropanium, 3α-hydroxy-8-methyl-, bromide, (±)-tropate
8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, bromide, endo-(±)-
8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, bromide, (3-endo)-
Atropine methobromide
Hyoscyamine methyl bromide
Methylatropine bromide
Atropine methyl bromide
Methylatropinium bromide
N-Methylatropine bromide
Mintussin
Mydriasin
Tropin
N-Methylatropinium bromide
8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, bromide, endo-
NSC 61810
Identifiers:
SMILES:
C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.[Br-]
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?;
Key Properties
Melting Point
222-223 °C
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 | 384.31 g/mol | CAS Common Chemistry |
| 384.314 g/mol | RDKit | |
| 383.109605792 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 |
| Molar Refractivity | 84.30120000000005 | RDKit |
