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Molecule
Umeclidinium Bromide
CAS: 869113-09-7 · C29H34BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 869113-09-7
- Molecular Formula
- C29H34BrNO2
- Molecular Mass
- 508.50 g/mol
Identifiers
CAS Registry Number
869113-09-7
SMILES
OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-]
InChI Key
PEJHHXHHNGORMP-UHFFFAOYSA-M
InChI
InChI=1S/C29H34NO2.BrH/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25;/h1-15,31H,16-24H2;1H/q+1;/p-1
Names and Synonyms
- Umeclidinium Bromide Common Name
- 1-Azoniabicyclo[2.2.2]octane, 4-(hydroxydiphenylmethyl)-1-[2-(phenylmethoxy)ethyl]-, bromide (1:1) Synonym
- 1-Azoniabicyclo[2.2.2]octane, 4-(hydroxydiphenylmethyl)-1-[2-(phenylmethoxy)ethyl]-, bromide Synonym
- 4-(Hydroxydiphenylmethyl)-1-[2-[(phenylmethyl)oxy]ethyl]-1-azabicyclo[2.2.2]octanium bromide Synonym
- 4-[Hydroxy(diphenyl)methyl]-1-[2-[(phenylmethyl)oxy]ethyl]-1-azoniabicyclo[2.2.2]octane bromide Synonym
- Umeclidinium bromide Synonym
- Ellipta Synonym
- Rolufta Ellipta Synonym
- Incruse Ellipta Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 508.50 g/mol | CAS Common Chemistry |
| 508.5000000000003 g/mol | RDKit | |
| 508.5 g/mol | RDKit | |
| Canonical SMILES | [Br-].OC(C=1C=CC=CC1)(C=2C=CC=CC2)C34CC[N+](CCOCC=5C=CC=CC5)(CC3)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C29H34NO2.BrH/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25;/h1-15,31H,16-24H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=PEJHHXHHNGORMP-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Umeclidinium bromide | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.1439999999999992 | RDKit |
| 2.144 | RDKit | |
| Molar Refractivity | 127.99320000000004 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3793 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 507.177291428 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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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.
External Resources
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MW = 508.50 g/mol. Edit any field — others recompute live.
