Methscopolamine nitrate

C18H24N2O7CAS 6106-46-3380.40 g/mol

Open in Covalent MOL file
N+OOHOOON+O−O−
AlcoholEpoxideEsterEtherNitroQuaternary ammonium

Properties

Molecular formula
C18H24N2O7
Molar mass
380.40 g/mol
Exact mass
380.1584 Da
logP
0.82Crippen estimate
Polar surface area
125.3 Ų
H-bond donors / acceptors
1 / 7
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.

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Identifiers

CAS number
6106-46-3
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.O=[N+]([O-])[O-]
InChIKey
BSQIVYOSLFLSGE-RAFJPFSSSA-N
InChI
InChI=1S/C18H24NO4.NO3/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;2-1(3)4/h3-7,12-17,20H,8-10H2,1-2H3;/q+1;-1/t12-,13-,14-,15+,16-,17+;/m1./s1

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Names and synonyms

13 names · show all
  • 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9,9-dimethyl-, (1α,2β,4β,5α,7β)-, nitrate (1:1)
  • 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9,9-dimethyl-, [7(S)-(1α,2β,4β,5α,7β)]-, nitrate (salt)
  • 1αH,5αH-Tropanium, 6β,7β-epoxy-3α-hydroxy-8-methyl-, nitrate, (-)-tropate
  • N-Methylscopolammonium nitrate
  • 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9,9-dimethyl-, (1α,2β,4β,5α,7β)-, nitrate (salt)
  • 3-Oxa-9-azatricyclo[3.3.1.02,4]nonane, 3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane deriv.
  • Mescomine
  • Skopolate
  • Skopyl
  • Viscope
  • Scopolamine methylnitrate
  • Methylscopolamine nitrate
  • Hyoscine methonitrate

Work with Methscopolamine nitrate

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.

(-)-Scopolamine methobromide155-41-9Salt

Similar compounds

Atropine methyl nitrate52-88-075 % similar Buscopan149-64-459 % similar Atropine methyl bromide2870-71-558 % similar (-)-Scopolamine138-12-557 % similar (-)-Scopolamine51-34-357 % similar Scopolamine hydrobromide114-49-854 % similar Scopolamine hydrochloride55-16-354 % similar Hyoscine hydrobromide trihydrate6533-68-252 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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