chempirical

(5-Carboxypentyl)triphenylphosphonium bromide

C24H26BrO2PCAS 50889-29-7457.35 g/mol

Open in Covalent MOL file
HBrOO−P+
Carboxylic acid

Properties

Molecular formula
C24H26BrO2P
Molar mass
457.35 g/mol
Exact mass
456.0854 Da
Melting point
195–197 °C
logP
3.87Crippen estimate
Polar surface area
40.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
9

Identifiers

CAS number
50889-29-7
SMILES
Br.O=C([O-])CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey
JUWYRPZTZSWLCY-UHFFFAOYSA-N
InChI
InChI=1S/C24H25O2P.BrH/c25-24(26)19-11-4-12-20-27(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23;/h1-3,5-10,13-18H,4,11-12,19-20H2;1H

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Names and synonyms

2 names
  • Phosphonium, (5-carboxypentyl)triphenyl-, bromide (1:1)
  • Phosphonium, (5-carboxypentyl)triphenyl-, bromide

Work with (5-Carboxypentyl)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

(4-Carboxybutyl)triphenylphosphonium bromide17814-85-697 % similar (2-Carboxyethyl)triphenylphosphonium bromide51114-94-477 % similar Sodium phenylbutyrate1716-12-748 % similar Tetramethylenebis[triphenylphosphonium] dibromide15546-42-647 % similar Heptyltriphenylphosphonium bromide13423-48-843 % similar Hexadecyltriphenylphosphonium bromide14866-43-443 % similar Dodecyltriphenylphosphonium bromide15510-55-143 % similar Tetradecyltriphenylphosphonium bromide25791-20-243 % similar

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

Same formula

[3-(Ethoxycarbonyl)propyl]triphenylphosphonium bromide50479-11-3 [2-(1,3-Dioxan-2-yl)ethyl]triphenylphosphonium bromide69891-92-5

Elsewhere

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