chempirical

(4-Carboxybutyl)triphenylphosphonium bromide

C23H24BrO2PCAS 17814-85-6443.32 g/mol

Open in Covalent MOL file
HBrOO−P+
Carboxylic acid

Properties

Molecular formula
C23H24BrO2P
Molar mass
443.32 g/mol
Exact mass
442.0697 Da
Melting point
198–204 °C
logP
3.48Crippen estimate
Polar surface area
40.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
8

Identifiers

CAS number
17814-85-6
SMILES
Br.O=C([O-])CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey
MLOSJPZSZWUDSK-UHFFFAOYSA-N
InChI
InChI=1S/C23H23O2P.BrH/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-9,12-17H,10-11,18-19H2;1H

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Names and synonyms

8 names
  • Phosphonium, (4-carboxybutyl)triphenyl-, bromide (1:1)
  • Phosphonium, (4-carboxybutyl)triphenyl-, bromide
  • Triphenyl(4-carboxybutyl)phosphonium bromide
  • 4-Carbohydroxybutyltriphenylphosphonium bromide
  • 5-(Triphenylphosphonio)pentanoic acid bromide
  • (4-Carboxylbutyl)triphenylphosphonium bromide
  • Carboxybutyltriphenylphosphonium bromide
  • NSC 147756

Work with (4-Carboxybutyl)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

(5-Carboxypentyl)triphenylphosphonium bromide50889-29-797 % similar (2-Carboxyethyl)triphenylphosphonium bromide51114-94-479 % similar Sodium phenylbutyrate1716-12-749 % similar Tetramethylenebis[triphenylphosphonium] dibromide15546-42-649 % similar [3-(Dimethylamino)propyl]triphenylphosphonium bromide hydrobromide27710-82-343 % similar [3-(Ethoxycarbonyl)propyl]triphenylphosphonium bromide50479-11-342 % similar Pentyltriphenylphosphonium bromide21406-61-141 % similar Triphenyl(3-phenylpropyl)phosphonium bromide7484-37-941 % similar

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

Same formula

(1-Ethoxycarbonylethyl)triphenylphosphonium bromide30018-16-7 [2-(1,3-Dioxolan-2-yl)ethyl]triphenylphosphonium bromide86608-70-0

Elsewhere

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