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Molecule
(-)-Scopolamine Methobromide
CAS: 155-41-9 · C18H24BrNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 155-41-9
- Molecular Formula
- C18H24BrNO4
- Molecular Mass
- 398.30 g/mol
Identifiers
CAS Registry Number
155-41-9
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 Key
CXYRUNPLKGGUJF-RAFJPFSSSA-M
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
Names and Synonyms
- (-)-Scopolamine Methobromide Synonym
- 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)- Synonym
- 1αH,5αH-Tropanium, 6β,7β-epoxy-3α-hydroxy-8-methyl-, bromide, (-)-tropate Synonym
- 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)]- Synonym
- N-Methylscopolammonium bromide Synonym
- 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)- Synonym
- Tropic acid, (-), ester with 6β,7β-epoxy-3α-hydroxy-8-methyl-1αH,5αH-tropanium bromide Synonym
- 3-Oxa-9-azatricyclo[3.3.1.02,4]nonane, 3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane deriv. Synonym
- Ampyrox Synonym
- Blocan Synonym
- Diopal Synonym
- Epoxymethamine bromide Synonym
- Epoxytropine tropate methylbromide Synonym
- Holopon Synonym
- Lescopine bromide Synonym
- Mescopil Synonym
- Methscopolamine bromide Synonym
- Methscopolamin bromide Synonym
- Methylscopolamine bromide Synonym
- Nutrop Synonym
- Paraspan Synonym
- Proscomide Synonym
- Scopolamine methyl bromide Synonym
- Hyoscine methyl bromide Synonym
- Neo-Avagal Synonym
- Pamine bromide Synonym
- Restropin Synonym
- Pamine Synonym
- (-)-Scopolamine methyl bromide Synonym
- Scopolamine methobromide Synonym
- U 5036 Synonym
- Hyoscine methobromide Synonym
- N-Methylscopolamine bromide Synonym
- (-)-Scopolamine methobromide Synonym
- NSC 120606 Synonym
- NSC 61809 Synonym
- N-Methylscopolaminium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.30 g/mol | CAS Common Chemistry |
| 398.2970000000001 g/mol | RDKit | |
| 398.297 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 |
| -1.9333 | RDKit | |
| Molar Refractivity | 83.72820000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 397.08887034799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 398.30 g/mol. Edit any field — others recompute live.
