Back to Search
(-)-Scopolamine Methobromide
CAS: 155-41-9 | C18H24BrNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
155-41-9
Molecular Formula:
C18H24BrNO4
Molecular Mass:
398.30 g/mol
Names and Synonyms:
(-)-Scopolamine Methobromide
3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9,9-dimethyl-, bromide (1:1), (1α,2β,4β,5α,7β)-
1αH,5αH-Tropanium, 6β,7β-epoxy-3α-hydroxy-8-methyl-, bromide, (-)-tropate
3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9,9-dimethyl-, bromide, [7(S)-(1α,2β,4β,5α,7β)]-
N-Methylscopolammonium bromide
3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9,9-dimethyl-, bromide, (1α,2β,4β,5α,7β)-
Tropic acid, (-), ester with 6β,7β-epoxy-3α-hydroxy-8-methyl-1αH,5αH-tropanium bromide
3-Oxa-9-azatricyclo[3.3.1.02,4]nonane, 3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane deriv.
Ampyrox
Blocan
Diopal
Epoxymethamine bromide
Epoxytropine tropate methylbromide
Holopon
Lescopine bromide
Mescopil
Methscopolamine bromide
Methscopolamin bromide
Methylscopolamine bromide
Nutrop
Paraspan
Proscomide
Scopolamine methyl bromide
Hyoscine methyl bromide
Neo-Avagal
Pamine bromide
Restropin
Pamine
(-)-Scopolamine methyl bromide
Scopolamine methobromide
U 5036
Hyoscine methobromide
N-Methylscopolamine bromide
(-)-Scopolamine methobromide
NSC 120606
NSC 61809
N-Methylscopolaminium bromide
Identifiers:
SMILES:
C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
InChI:
InChI=1S/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12-,13-,14-,15+,16-,17+;/m1./s1
Key Properties
Melting Point
214-217 °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 | 398.30 g/mol | CAS Common Chemistry |
| 398.2970000000001 g/mol | RDKit | |
| 397.08887034799994 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OC1CC2C3OC3C(C1)[N+]2(C)C)C(C=4C=CC=CC4)CO | CAS Common Chemistry |
| InChI | InChI=1S/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12-,13-,14-,15+,16-,17+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CXYRUNPLKGGUJF-RAFJPFSSSA-M | CAS Common Chemistry |
| Melting Point | 214-217 °C (decomp) | CAS Common Chemistry |
| Name | (-)-Scopolamine methobromide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.06 Ų | RDKit |
| LogP | -1.9332999999999958 | RDKit |
| Molar Refractivity | 83.72820000000006 | RDKit |
