chempirical

Pinaverium bromide

C26H41Br2NO4CAS 53251-94-8591.43 g/mol

Open in Covalent MOL file
OBrN+OOOBr−
Aryl halideEtherQuaternary ammonium

Properties

Molecular formula
C26H41Br2NO4
Molar mass
591.43 g/mol
Exact mass
589.1402 Da
Melting point
181 °C
logP
2.30Crippen estimate
Polar surface area
36.9 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
10

Identifiers

CAS number
53251-94-8
SMILES
COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC.[Br-]
InChIKey
IKGXLCMLVINENI-UHFFFAOYSA-M
InChI
InChI=1S/C26H41BrNO4.BrH/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27;/h15,17,19,21-22H,5-14,16,18H2,1-4H3;1H/q+1;/p-1

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Names and synonyms

6 names
  • Morpholinium, 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethylbicyclo[3.1.1]hept-2-yl)ethoxy]ethyl]-, bromide (1:1)
  • Morpholinium, 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethylbicyclo[3.1.1]hept-2-yl)ethoxy]ethyl]-, bromide
  • Dicetel
  • LAT 1717
  • L-Pinaverium bromide
  • Eldicet

Work with Pinaverium 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

Similar compounds

2-Bromo-4,5-dimethoxybenzyl bromide53207-00-434 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook