chempirical

[2-(1,3-Dioxan-2-yl)ethyl]triphenylphosphonium bromide

C24H26BrO2PCAS 69891-92-5457.35 g/mol

Open in Covalent MOL file
Br−P+OO
AcetalEther

Properties

Molecular formula
C24H26BrO2P
Molar mass
457.35 g/mol
Exact mass
456.0854 Da
logP
1.14Crippen estimate
Polar surface area
18.5 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6

Identifiers

CAS number
69891-92-5
SMILES
[Br-].c1ccc([P+](CCC2OCCCO2)(c2ccccc2)c2ccccc2)cc1
InChIKey
XETDBHNHTOJWPZ-UHFFFAOYSA-M
InChI
InChI=1S/C24H26O2P.BrH/c1-4-11-21(12-5-1)27(22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-25-18-10-19-26-24;/h1-9,11-16,24H,10,17-20H2;1H/q+1;/p-1

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Names and synonyms

2 names
  • Phosphonium, [2-(1,3-dioxan-2-yl)ethyl]triphenyl-, bromide (1:1)
  • Phosphonium, [2-(1,3-dioxan-2-yl)ethyl]triphenyl-, bromide

Work with [2-(1,3-Dioxan-2-yl)ethyl]triphenylphosphonium 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-(1,3-Dioxolan-2-yl)ethyl]triphenylphosphonium bromide86608-70-087 % similar (1,3-Dioxolan-2-ylmethyl)triphenylphosphonium bromide52509-14-560 % similar Tetramethylenebis[triphenylphosphonium] dibromide15546-42-656 % similar Isopentyltriphenylphosphonium bromide28322-40-956 % similar Ethylenebis[triphenylphosphonium bromide]1519-45-555 % similar Triphenyl(3-phenylpropyl)phosphonium bromide7484-37-951 % similar Butyltriphenylphosphonium bromide1779-51-749 % similar (3-Bromopropyl)triphenylphosphonium bromide3607-17-849 % similar

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

Same formula

[3-(Ethoxycarbonyl)propyl]triphenylphosphonium bromide50479-11-3 (5-Carboxypentyl)triphenylphosphonium bromide50889-29-7

Elsewhere

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