chempirical

Ipratropium bromide

C20H30BrNO3CAS 22254-24-6412.37 g/mol

Open in Covalent MOL file
N+OOOHBr−
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. Search the SDS library

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-WDTICOSONA-M
InChI
InChI=1/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?;

Weigh it out

Type any one amount. The others follow from the molar mass.

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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