chempirical

Valethamate bromide

C19H32BrNO2CAS 90-22-2386.37 g/mol

Open in Covalent MOL file
OON+Br−
EsterQuaternary ammonium

Properties

Molecular formula
C19H32BrNO2
Molar mass
386.37 g/mol
Exact mass
385.1616 Da
Melting point
101.5 °C
logP
0.85Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
9

Identifiers

CAS number
90-22-2
SMILES
CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1.[Br-]
InChIKey
CEJGGHKJHDHLAZ-UHFFFAOYSA-M
InChI
InChI=1S/C19H32NO2.BrH/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3;/h9-13,16,18H,6-8,14-15H2,1-5H3;1H/q+1;/p-1

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Names and synonyms

21 names · show all
  • Ethanaminium, N,N-diethyl-N-methyl-2-[(3-methyl-1-oxo-2-phenylpentyl)oxy]-, bromide (1:1)
  • Ammonium, diethyl(2-hydroxyethyl)methyl-, bromide, 3-methyl-2-phenylvalerate
  • Diethyl(2-hydroxyethyl)methylammonium bromide 3-methyl-2-phenylvalerate
  • Ethanaminium, N,N-diethyl-N-methyl-2-[(3-methyl-1-oxo-2-phenylpentyl)oxy]-, bromide
  • Valeric acid, 3-methyl-2-phenyl-, ester with diethyl(2-hydroxyethyl)methylammonium bromide
  • 2-Diethylaminoethyl 3-methyl-2-phenylvalerate methylbromide
  • 2-Diethylaminoethyl 2-phenyl-3-methylvalerate methyl bromide
  • Diethyl(2-hydroxyethyl)methylammonium 3-methyl-2-phenylvalerate bromide
  • Epidosin
  • 3-Methyl-2-phenylvaleric acid 2-diethylaminoethyl ester methyl bromide
  • 3-Methyl-2-phenylvaleric acid diethyl(2-hydroxyethyl)methylammonium bromide ester
  • Murel
  • 2-Phenyl-3-methylvaleric acid β-(diethylamino)ethyl ester bromomethylate
  • Resitan
  • Elist
  • Epidosan
  • Letamate
  • S 78
  • Velamate
  • Release V
  • Barespan

Work with Valethamate 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

Diethylaminoethyl diphenylglycolate methobromide3166-62-948 % similar Phenylethyl 2-methylbutyrate24817-51-441 % similar Propantheline bromide50-34-040 % similar (1-Ethoxycarbonylethyl)triphenylphosphonium bromide30018-16-736 % similar Ethyl α-chlorobenzeneacetate4773-33-535 % similar Adiphenine hydrochloride50-42-034 % similar (-)-Ethyl mandelate10606-72-134 % similar Ethyl α-bromobenzeneacetate2882-19-134 % similar

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

Elsewhere

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