[4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride

C35H34ClO2P — CID 23124752

IUPAC[4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride
SMILES[Cl-].c1ccc(OCCCCOc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C35H34O2P.ClH/c1-5-15-31(16-6-1)36-27-13-14-28-37-32-25-23-30(24-26-32)29-38(33-17-7-2-8-18-33,34-19-9-3-10-20-34)35-21-11-4-12-22-35;/h1-12,15-26H,13-14,27-29H2;1H/q+1;/p-1
InChIKeyDWABJQMFCLVYSE-UHFFFAOYSA-M
MW553.08 g/mol
LogP4.42
Rot. Bonds12

About [4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride

[4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride (PubChem CID 23124752) has the molecular formula C35H34ClO2P and a molecular weight of 553.08 g/mol. Its IUPAC name is [4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name[4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride
PubChem CID23124752
Molecular FormulaC35H34ClO2P
Molecular Weight553.08 g/mol
Exact Mass552.20
IUPAC Name[4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride
SMILES[Cl-].c1ccc(OCCCCOc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C35H34O2P.ClH/c1-5-15-31(16-6-1)36-27-13-14-28-37-32-25-23-30(24-26-32)29-38(33-17-7-2-8-18-33,34-19-9-3-10-20-34)35-21-11-4-12-22-35;/h1-12,15-26H,13-14,27-29H2;1H/q+1;/p-1
InChIKeyDWABJQMFCLVYSE-UHFFFAOYSA-M
XLogP4.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.08
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-phenoxypentyl)phenyl]methyl-triphenylphosphanium
CID 19755661
triphenyl-[[4-(4-phenylbutoxy)phenyl]methyl]phosphanium
CID 23124762
(4-butoxyphenyl)methyl-triphenylphosphanium acetate
CID 87191199
(4-ethoxyphenyl)methyl-triphenylphosphanium bromide
CID 2724470
(4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride
CID 174834857
benzyl-[4-(2-(18F)fluoroethoxy)phenyl]-diphenylphosphanium bromide
CID 162029575
6-phenoxyhexyl(triphenyl)phosphanium
CID 71515133
bis(benzyl(triphenyl)phosphanium) dichloride
CID 161237104
[4-(3-cyanobutoxy)phenyl]methyl-triphenylphosphanium
CID 19808921
benzyl(triphenyl)phosphanium;manganese(2+);dichloride
CID 175569574
arsane;benzyl(triphenyl)phosphanium;chloride
CID 174558543
[4-(2-fluoroethoxy)phenyl]-diphenyl-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phosphanium
CID 134222875

Frequently Asked Questions

What is the IUPAC name of [4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride?
The IUPAC name of [4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride (CID 23124752) is [4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride.
What is the SMILES notation for [4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride?
The canonical SMILES for [4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride is [Cl-].c1ccc(OCCCCOc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride?
The InChIKey is DWABJQMFCLVYSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H34O2P.ClH/c1-5-15-31(16-6-1)36-27-13-14-28-37-32-25-23-30(24-26-32)29-38(33-17-7-2-8-18-33,34-19-9-3-10-20-34)35-21-11-4-12-22-35;/h1-12,15-26H,13-14,27-29H2;1H/q+1;/p-1.
What are the key properties of [4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride?
[4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride has a molecular weight of 553.08 g/mol, XLogP of 4.42, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride is sourced from PubChem (CID 23124752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).