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Ipratropium Bromide EP Impurity B

CAT: 1299-RM-I091602-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I091602-01Size:10 mg
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CAS Number
58073-59-9
Synonyms
(1R,3r,5S,8s) -3- ((3-hydroxy-2-phenylpropanoyl) oxy) -8-isopropyl-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide
Molecular Formula
C20H30NO3 Br
Molecular Weight
332.46 79.90
Target Alternative Name
Ipratropium
Product Name Synonym
(1R,3r,5S,8s) -3- ((3-hydroxy-2-phenylpropanoyl) oxy) -8-isopropyl-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide

Chemical Information

(endo,Anti)-(1)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-isopropyl-8-methyl-8-azoniabicyclo(3.2.1)octane bromide

Ipratropium bromide is the anhydrous form of the bromide salt of ipratropium. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma. It has a role as a bronchodilator agent, a muscarinic antagonist and an antispasmodic drug. It contains an ipratropium.

CAS Number58073-59-9
PubChem CID657308
IUPAC Name[(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide
Molecular FormulaC20H30BrNO3
Molecular Weight412.4
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count25
Formal Charge0
Complexity430
SMILES
CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-]
InChI
InChI=1S/C20H30NO3.BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1/t16-,17+,18?,19?,21?;
InChIKey
LHLMOSXCXGLMMN-CLTUNHJMSA-M
Chemical Structure
2D Structure
2D structure of (endo,Anti)-(1)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-isopropyl-8-methyl-8-azoniabicyclo(3.2.1)octane bromide
CAS: 58073-59-9
CID: 657308
Formula: C20H30BrNO3
MW: 412.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass411.14091
Monoisotopic Mass411.14091
Topological Polar Surface Area46.5 Ų
Heavy Atom Count25
Formal Charge0
Complexity430
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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