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Molecule
Flutropium Bromide
CAS: 63516-07-4 · C24H29BrFNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 63516-07-4
- Molecular Formula
- C24H29BrFNO3
- Molecular Mass
- 478.40 g/mol
Identifiers
CAS Registry Number
63516-07-4
SMILES
C[N+]1(CCF)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChI Key
FNUZASGZEHGWQM-XDKPLUGXNA-M
InChI
InChI=1/C24H29FNO3.BrH/c1-26(15-14-25)20-12-13-21(26)17-22(16-20)29-23(27)24(28,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,20-22,28H,12-17H2,1H3;1H/q+1;/p-1/t20-,21+,22+,26?;
Names and Synonyms
- Flutropium Bromide Common Name
- 8-Azoniabicyclo[3.2.1]octane, 8-(2-fluoroethyl)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8-methyl-, bromide (1:1), (3-endo,8-syn)- Synonym
- 8-Azoniabicyclo[3.2.1]octane, 8-(2-fluoroethyl)-3-[(hydroxydiphenylacetyl)oxy]-8-methyl-, bromide, (endo,syn)- Synonym
- 8-Azoniabicyclo[3.2.1]octane, 8-(2-fluoroethyl)-3-[(hydroxydiphenylacetyl)oxy]-8-methyl-, bromide, (3-endo,8-syn)- Synonym
- Ba 598Br Synonym
- Flutropium bromide Synonym
- Flubron Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 478.40 g/mol | CAS Common Chemistry |
| 478.4020000000001 g/mol | RDKit | |
| 478.402 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OC1CC2CCC(C1)[N+]2(C)CCF)C(O)(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1/C24H29FNO3.BrH/c1-26(15-14-25)20-12-13-21(26)17-22(16-20)29-23(27)24(28,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,20-22,28H,12-17H2,1H3;1H/q+1;/p-1/t20-,21+,22+,26?; | CAS Common Chemistry |
| InChI Key | InChIKey=FNUZASGZEHGWQM-XDKPLUGXNA-M | CAS Common Chemistry |
| Melting Point | 192-193 °C (decomp) | CAS Common Chemistry |
| Name | Flutropium bromide | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.5792000000000006 | RDKit |
| 0.5792 | RDKit | |
| Molar Refractivity | 108.83320000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4583 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 477.13148410800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
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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.
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MW = 478.40 g/mol. Edit any field — others recompute live.
