butyl-(4-carboxy-3-methylphenyl)-diphenylphosphanium bromide

C24H26BrO2P — CID 23325535

IUPACbutyl-(4-carboxy-3-methylphenyl)-diphenylphosphanium bromide
SMILESCCCC[P+](c1ccccc1)(c1ccccc1)c1ccc(C(=O)O)c(C)c1.[Br-]
InChIInChI=1S/C24H25O2P.BrH/c1-3-4-17-27(20-11-7-5-8-12-20,21-13-9-6-10-14-21)22-15-16-23(24(25)26)19(2)18-22;/h5-16,18H,3-4,17H2,1-2H3;1H
InChIKeyIOCQXKRSBPKTNS-UHFFFAOYSA-N
MW457.35 g/mol
LogP1.79
Rot. Bonds7

About butyl-(4-carboxy-3-methylphenyl)-diphenylphosphanium bromide

butyl-(4-carboxy-3-methylphenyl)-diphenylphosphanium bromide (PubChem CID 23325535) has the molecular formula C24H26BrO2P and a molecular weight of 457.35 g/mol. Its IUPAC name is butyl-(4-carboxy-3-methylphenyl)-diphenylphosphanium bromide.

Molecular Properties

Compound Namebutyl-(4-carboxy-3-methylphenyl)-diphenylphosphanium bromide
PubChem CID23325535
Molecular FormulaC24H26BrO2P
Molecular Weight457.35 g/mol
Exact Mass456.09
IUPAC Namebutyl-(4-carboxy-3-methylphenyl)-diphenylphosphanium bromide
SMILESCCCC[P+](c1ccccc1)(c1ccccc1)c1ccc(C(=O)O)c(C)c1.[Br-]
InChIInChI=1S/C24H25O2P.BrH/c1-3-4-17-27(20-11-7-5-8-12-20,21-13-9-6-10-14-21)22-15-16-23(24(25)26)19(2)18-22;/h5-16,18H,3-4,17H2,1-2H3;1H
InChIKeyIOCQXKRSBPKTNS-UHFFFAOYSA-N
XLogP1.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

butyl(triphenyl)phosphanium;phosphane;chloride
CID 172806882
2-methyl-4-(octan-4-ylamino)benzoic acid
CID 106019638
nonyl(triphenyl)phosphanium;phosphane;bromide
CID 174988859
hexyl(triphenyl)phosphanium
CID 2724570
dodecyl(triphenyl)phosphanium iodide
CID 22245251
triphenyl(undecyl)phosphanium chloride
CID 22921220
dodecyl(triphenyl)phosphanium fluoride
CID 88725542
3-bromopropyl-(4-carboxyphenyl)-diphenylphosphanium
CID 155644399
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenyl(3-triphenylphosphaniumylpropyl)phosphanium
CID 175915427
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497
4-hexadecyl-2-methylbenzoic acid
CID 57019926

Frequently Asked Questions

What is the IUPAC name of butyl-(4-carboxy-3-methylphenyl)-diphenylphosphanium bromide?
The IUPAC name of butyl-(4-carboxy-3-methylphenyl)-diphenylphosphanium bromide (CID 23325535) is butyl-(4-carboxy-3-methylphenyl)-diphenylphosphanium bromide.
What is the SMILES notation for butyl-(4-carboxy-3-methylphenyl)-diphenylphosphanium bromide?
The canonical SMILES for butyl-(4-carboxy-3-methylphenyl)-diphenylphosphanium bromide is CCCC[P+](c1ccccc1)(c1ccccc1)c1ccc(C(=O)O)c(C)c1.[Br-].
What is the InChIKey of butyl-(4-carboxy-3-methylphenyl)-diphenylphosphanium bromide?
The InChIKey is IOCQXKRSBPKTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25O2P.BrH/c1-3-4-17-27(20-11-7-5-8-12-20,21-13-9-6-10-14-21)22-15-16-23(24(25)26)19(2)18-22;/h5-16,18H,3-4,17H2,1-2H3;1H.
What are the key properties of butyl-(4-carboxy-3-methylphenyl)-diphenylphosphanium bromide?
butyl-(4-carboxy-3-methylphenyl)-diphenylphosphanium bromide has a molecular weight of 457.35 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(4-carboxy-3-methylphenyl)-diphenylphosphanium bromide is sourced from PubChem (CID 23325535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).