(-)-Scopolamine methobromide

C18H24BrNO4CAS 155-41-9398.30 g/mol

Open in Covalent MOL file
N+OOHOOBr−
AlcoholEpoxideEsterEtherQuaternary ammonium

Properties

Molecular formula
C18H24BrNO4
Molar mass
398.30 g/mol
Exact mass
397.0889 Da
Melting point
214–217 °C (decomposes)
logP
-1.93Crippen estimate
Polar surface area
59.1 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4
Stereocentres
R, s, S, S, 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
155-41-9
SMILES
C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
InChIKey
CXYRUNPLKGGUJF-RAFJPFSSSA-M
InChI
InChI=1S/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12-,13-,14-,15+,16-,17+;/m1./s1

Weigh it out

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

Names and synonyms

35 names · show all
  • 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9,9-dimethyl-, bromide (1:1), (1α,2β,4β,5α,7β)-
  • 1αH,5αH-Tropanium, 6β,7β-epoxy-3α-hydroxy-8-methyl-, bromide, (-)-tropate
  • 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9,9-dimethyl-, bromide, [7(S)-(1α,2β,4β,5α,7β)]-
  • N-Methylscopolammonium bromide
  • 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9,9-dimethyl-, bromide, (1α,2β,4β,5α,7β)-
  • Tropic acid, (-), ester with 6β,7β-epoxy-3α-hydroxy-8-methyl-1αH,5αH-tropanium bromide
  • 3-Oxa-9-azatricyclo[3.3.1.02,4]nonane, 3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane deriv.
  • Ampyrox
  • Blocan
  • Diopal
  • Epoxymethamine bromide
  • Epoxytropine tropate methylbromide
  • Holopon
  • Lescopine bromide
  • Mescopil
  • Methscopolamine bromide
  • Methscopolamin bromide
  • Methylscopolamine bromide
  • Nutrop
  • Paraspan
  • Proscomide
  • Scopolamine methyl bromide
  • Hyoscine methyl bromide
  • neo-Avagal
  • Pamine bromide
  • Restropin
  • Pamine
  • (-)-Scopolamine methyl bromide
  • Scopolamine methobromide
  • U 5036
  • Hyoscine methobromide
  • N-Methylscopolamine bromide
  • NSC 120606
  • NSC 61809
  • N-Methylscopolaminium bromide

Work with (-)-Scopolamine methobromide

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.

Methscopolamine nitrate6106-46-3Salt

Similar compounds

Atropine methyl bromide2870-71-573 % similar Buscopan149-64-472 % similar Ipratropium bromide22254-24-662 % similar (-)-Scopolamine138-12-562 % similar (-)-Scopolamine51-34-362 % similar Ipratropium bromide monohydrate66985-17-959 % similar Scopolamine hydrobromide114-49-859 % similar Scopolamine hydrochloride55-16-359 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook