Pinaverium bromide

C₂₆H₄₁Br₂NO₄CAS 53251-94-8591.43 g/mol

Open in Covalent MOL file

Aryl halide Ether Quaternary 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 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 10

Hazards

Warning

H302 Harmful if swallowed97.9% of notifiers
H410 Very toxic to aquatic life with long lasting effects93.8% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P273, P301+P317, P330, P391, P501

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 2-Bromo-4,5-dimethoxyphenylacetonitrile51655-39-132 % similar 2-Bromo-4,5-dimethoxyphenylacetic acid4697-62-530 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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