Ipratropium bromide monohydrate

C₂₀H₃₂BrNO₄CAS 66985-17-9430.38 g/mol

Open in Covalent MOL file

Alcohol Ester Quaternary ammonium

Properties

Molecular formula: C₂₀H₃₂BrNO₄
Molar mass: 430.38 g/mol
Exact mass: 429.1515 Da
logP: -0.97Crippen estimate
Polar surface area: 78.0 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 5
Stereocentres: R, S, rin SMILES atom order

Identifiers

CAS number

66985-17-9

SMILES

CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O.[Br-]

InChIKey

KEWHKYJURDBRMN-XSAPEOHZNA-M

InChI

InChI=1/C20H30NO3.BrH.H2O/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;1H2/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

4 names

8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide, hydrate (1:1:1), (3-endo,8-syn)-
8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide, monohydrate, (endo,syn)-(±)-
8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide, monohydrate, (3-endo,8-syn)-
8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide, monohydrate, (endo,syn)-

Work with Ipratropium bromide monohydrate

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

Similar compounds

Ipratropium bromide22254-24-694 % similar Atropine methyl bromide2870-71-573 % similar (-)-Scopolamine methobromide155-41-959 % similar Atropine methyl nitrate52-88-059 % similar (-)-Atropine101-31-553 % similar (±)-Atropine51-55-853 % similar Homatropine methobromide80-49-952 % similar Atropine sulfate monohydrate5908-99-652 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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