chempirical

Otilonium bromide

C29H43BrN2O4CAS 26095-59-0563.58 g/mol

Open in Covalent MOL file
HBrOONO−ON+
AlkeneEtherImineQuaternary ammonium

Properties

Molecular formula
C29H43BrN2O4
Molar mass
563.58 g/mol
Exact mass
562.2406 Da
logP
5.79Crippen estimate
Polar surface area
71.0 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
15

Identifiers

CAS number
26095-59-0
SMILES
Br.CCCCCCCCOc1ccccc1C(=O)N=C1C=CC(=C([O-])OCC[N+](C)(CC)CC)C=C1
InChIKey
VWZPIJGXYWHBOW-UHFFFAOYSA-N
InChI
InChI=1S/C29H42N2O4.BrH/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3;/h12-13,15-20H,5-11,14,21-23H2,1-4H3;1H

Weigh it out

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

Names and synonyms

7 names
  • Ethanaminium, N,N-diethyl-N-methyl-2-[[4-[[2-(octyloxy)benzoyl]amino]benzoyl]oxy]-, bromide (1:1)
  • Ammonium, diethyl(2-hydroxyethyl)methyl-, bromide, p-[o-(octyloxy)benzamido]benzoate
  • Ethanaminium, N,N-diethyl-N-methyl-2-[[4-[[2-(octyloxy)benzoyl]amino]benzoyl]oxy]-, bromide
  • Benzoic acid, p-[o-(octyloxy)benzamido]-, ester with diethyl(2-hydroxyethyl)methylammonium bromide
  • Spasmomen
  • Octylonium bromide
  • SP 63

Work with Otilonium 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

Di-N-octyl phthalate117-84-037 % similar Diheptyl phthalate3648-21-337 % similar Dihexyl phthalate84-75-337 % similar Dinonyl 1,2-benzenedicarboxylate84-76-437 % similar Didecyl phthalate84-77-537 % similar Dipentyl phthalate131-18-035 % similar 1-(2-Nitrophenoxy)octane37682-29-434 % similar Hexyl salicylate6259-76-334 % similar

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

Elsewhere

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