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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
Names and Synonyms:
Aclidinium Bromide
1-Azoniabicyclo[2.2.2]octane, 3-[(2-hydroxy-2,2-di-2-thienylacetyl)oxy]-1-(3-phenoxypropyl)-, bromide (1:1), (3R)-
1-Azoniabicyclo[2.2.2]octane, 3-[(hydroxydi-2-thienylacetyl)oxy]-1-(3-phenoxypropyl)-, bromide, (3R)-
Aclidinium bromide
LAS 34273
LAS-W 330
(3R)-(2-Hydroxy-2,2-dithien-2-ylacetoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide
Genuair
Eklira Genuair
Bretaris Genuair
Identifiers:
SMILES:
O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
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
Key Properties
Melting Point
230 °C @ Solvent: Acetonitrile
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 | 564.57 g/mol | CAS Common Chemistry |
| 564.5670000000002 g/mol | RDKit | |
| 563.07996254 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 |
| LogP | 1.6707999999999998 | RDKit |
| Molar Refractivity | 130.5232 | RDKit |
