Please Wait
Applying Filters...
Menu
Xls
2D Structure
Also known as: Oxitropium bromide, 30286-75-0, (9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-hydroxy-2-phenylpropanoate;bromide, [(1s,2s,4r,5s)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2s)-3-hydroxy-2-phenylpropanoate;bromide, Schembl109688
Molecular Formula
C19H26BrNO4
Molecular Weight
412.3  g/mol
InChI Key
LCELQERNWLBPSY-UHFFFAOYSA-M

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-hydroxy-2-phenylpropanoate;bromide
2.1.2 InChI
InChI=1S/C19H26NO4.BrH/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12;/h4-8,13-18,21H,3,9-11H2,1-2H3;1H/q+1;/p-1
2.1.3 InChI Key
LCELQERNWLBPSY-UHFFFAOYSA-M
2.1.4 Canonical SMILES
CC[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]
2.2 Synonyms
2.2.1 MeSH Synonyms

1. (8r)-6 Beta,7 Beta-epoxy-8-ethyl-3 Alpha((-)-tropoyl)-1 Alpha H, 5 Alpha H-tropanium Bromide

2. Ba 253

3. Ba 253br

4. Ba-253

5. Ba-253br

6. Oxitropium

7. Oxitropium Bromide

8. Oxitropium Iodide, (r)-isomer

9. Oxitropium Iodide, (s)-isomer

10. Oxivent

11. Oxytropium Bromide

12. Tersigat

13. Ventilat

2.2.2 Depositor-Supplied Synonyms

1. Oxitropium Bromide

2. 30286-75-0

3. (9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 3-hydroxy-2-phenylpropanoate;bromide

4. [(1s,2s,4r,5s)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2s)-3-hydroxy-2-phenylpropanoate;bromide

5. Schembl109688

2.3 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 412.3 g/mol
Molecular Formula C19H26BrNO4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass411.10452 g/mol
Monoisotopic Mass411.10452 g/mol
Topological Polar Surface Area59.1 Ų
Heavy Atom Count25
Formal Charge0
Complexity472
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Parasympatholytics

Agents that inhibit the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the MUSCARINIC ANTAGONISTS. (See all compounds classified as Parasympatholytics.)


4.2 ATC Code

R - Respiratory system

R03 - Drugs for obstructive airway diseases

R03B - Other drugs for obstructive airway diseases, inhalants

R03BB - Anticholinergics

R03BB02 - Oxitropium bromide