Ipratropium bromide

C20H30BrNO3CAS 22254-24-6412.37 g/mol

Open in Covalent MOL file
N+OOHOBr−
AlcoholEsterQuaternary ammonium

Properties

Molecular formula
C20H30BrNO3
Molar mass
412.37 g/mol
Exact mass
411.1409 Da
Melting point
231 °C
logP
-0.14Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
5
Stereocentres
R, S, rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
22254-24-6
SMILES
CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.[Br-]
InChIKey
LHLMOSXCXGLMMN-WDTICOSOSA-M
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?;

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Names and synonyms

14 names · show all
  • 8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide (1:1), (3-endo,8-syn)-
  • 1αH,5αH-Tropanium, 3α-hydroxy-8-isopropyl-, bromide, (±)-tropate
  • 8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide, (endo,syn)-(±)-
  • 8-Isopropylatropinium bromide
  • 8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide, (3-endo,8-syn)-
  • Sch 1000
  • Atrovent
  • N-Isopropylatropinium bromide
  • 8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide, (endo,syn)-
  • Sch 100
  • N-Isopropylnoratropinium bromomethylate
  • Atrovent forte
  • Aerovent
  • Ipraxa

Work with Ipratropium bromide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Ipratropium bromide monohydrate66985-17-9Hydrate

Similar compounds

Atropine methyl bromide2870-71-577 % similar (-)-Scopolamine methobromide155-41-962 % similar Atropine methyl nitrate52-88-062 % similar (-)-Atropine101-31-556 % similar (±)-Atropine51-55-856 % similar Homatropine methobromide80-49-955 % similar Buscopan149-64-455 % similar Hyoscyamine hydrobromide306-03-653 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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