3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-, bromide, monohydrate, (1I+/-,2I(2),4I(2),5I+/-,7I(2))-
Basic information
- CAS
411207-31-3- Standard SMILES
C[N+]1(C)[C@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@H]1O[C@H]12.O.[Br-]- InChIKey
MQLXPRBEAHBZTK-LGLQOVJPSA-M- Molecular formula
- C19H24BrNO5S2
- Average molar mass
- 490.4 g/mol
- Monoisotopic mass
- 489.02793
Names & identifiers
- Preferred name
- 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-, bromide, monohydrate, (1I+/-,2I(2),4I(2),5I+/-,7I(2))-
- IUPAC
- [(1S,2S,4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide;hydrate
- English name
- tiotropium bromide hydrate
- Molecular formula
- C19H24BrNO5S2
- Molecular weight
- 490.43
Names & synonyms
DTXSID8013798023-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-, bromide, monohydrate, (1I+/-,2I(2),4I(2),5I+/-,7I(2))-Tiotropium bromide monohydrate >=98% (HPLC)Tiotropium for system suitability 1【Y0001929】
Database identifiers
- CAS
411207-31-3- PubChem CID
- 53389508
- DTXSID
DTXSID801379802
Properties
Computed structural properties
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 564
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- form
- Solid
- color
- White to off-white
- InChIKey
- MQLXPRBEAHBZTK-SEINRUQRNA-M
- SMILES
- C(C1SC=CC=1)(C1SC=CC=1)(O)C(=O)O[C@@H]1C[C@@H]2[C@H]3O[C@H]3[C@@H]([N+]2(C)C)C1.[Br-].O |&1:15,17,18,20,21,r|
- FDA UNII
- 64 SXO195N · L64SXO195N
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 319 · H319-H336-H370
- Precautionary statements
- 260 · P260-P264-P270-P271-P305+P351+P338-P308+P311
- target organs
- Central nervous system, Urinary tract,Respiratory system,Gastro-intestinal system,Kidney,Heart
- WGK Germany
- 3 · WGK 3
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 2 STOT · Eye Irrit. 2STOT SE 1STOT SE 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- target organs
- Central nervous system, Urinary tract,Respiratory system,Gastro-intestinal system,Kidney,Heart
- Hazard statements
- H319-H336-H370
- Hazard Classifications
- Eye Irrit. 2STOT SE 1STOT SE 3
- Precautionary statements
- P260-P264-P270-P271-P305+P351+P338-P308+P311
Chemistry & industry
Applications
UsesTiotropium Bromide Monohydrate is a related compound of Tiotropium Bromide (T444850). Tiotropium Bromide is a muscarinic receptor antagonist. Bronchodilator.
Additional notes
DefinitionChEBI: Tiotropium bromide hydrate is a hydrate that is the monohydrate form of tiotropium bromide. Used for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist and a bronchodilator agent.
Related reactions
0 records
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Compound notes
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