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Oxitropium Bromide

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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

Oxitropium Bromide

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 Formula	C₁₉H₂₆BrNO₄
Molecular Weight	412.3 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	411.10452 g/mol
Monoisotopic Mass	411.10452 g/mol
Topological Polar Surface Area	59.1 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	472
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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