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Molecule
Aclidinium Bromide
CAS: 320345-99-1 · C26H30BrNO4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 320345-99-1
- Molecular Formula
- C26H30BrNO4S2
- Molecular Mass
- 564.57 g/mol
Identifiers
CAS Registry Number
320345-99-1
SMILES
O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChI Key
XLAKJQPTOJHYDR-QTQXQZBYSA-M
InChI
InChI=1S/C26H30NO4S2.BrH/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21;/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2;1H/q+1;/p-1/t20?,22-,27?;/m0./s1
Names and Synonyms
- Aclidinium Bromide Common Name
- 1-Azoniabicyclo[2.2.2]octane, 3-[(2-hydroxy-2,2-di-2-thienylacetyl)oxy]-1-(3-phenoxypropyl)-, bromide (1:1), (3R)- Synonym
- 1-Azoniabicyclo[2.2.2]octane, 3-[(hydroxydi-2-thienylacetyl)oxy]-1-(3-phenoxypropyl)-, bromide, (3R)- Synonym
- Aclidinium bromide Synonym
- LAS 34273 Synonym
- LAS-W 330 Synonym
- (3R)-(2-Hydroxy-2,2-dithien-2-ylacetoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide Synonym
- Genuair Synonym
- Eklira Genuair Synonym
- Bretaris Genuair Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 564.57 g/mol | CAS Common Chemistry |
| 564.5670000000002 g/mol | RDKit | |
| 564.567 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OC1C[N+]2(CCCOC=3C=CC=CC3)CCC1CC2)C(O)(C=4SC=CC4)C=5SC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C26H30NO4S2.BrH/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21;/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2;1H/q+1;/p-1/t20?,22-,27?;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XLAKJQPTOJHYDR-QTQXQZBYSA-M | CAS Common Chemistry |
| Melting Point | 230 °C @ Solvent: Acetonitrile | CAS Common Chemistry |
| Name | Aclidinium bromide | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 1.6707999999999998 | RDKit |
| 1.6708 | RDKit | |
| Molar Refractivity | 130.5232 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4231 | RDKit |
| Exact Mass | 563.07996254 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 564.57 g/mol. Edit any field — others recompute live.
