10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl-triphenylphosphanium chloride

C36H44ClO2P — CID 169438606

IUPAC10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl-triphenylphosphanium chloride
SMILESCc1c(O)cc(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1C.[Cl-]
InChIInChI=1S/C36H43O2P.ClH/c1-29-30(2)36(38)31(28-35(29)37)20-12-7-5-3-4-6-8-19-27-39(32-21-13-9-14-22-32,33-23-15-10-16-24-33)34-25-17-11-18-26-34;/h9-11,13-18,21-26,28H,3-8,12,19-20,27H2,1-2H3,(H-,37,38);1H
InChIKeyCPEUFYCJJUFXIJ-UHFFFAOYSA-N
MW575.17 g/mol
LogP5.38
Rot. Bonds14

About 10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl-triphenylphosphanium chloride

10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl-triphenylphosphanium chloride (PubChem CID 169438606) has the molecular formula C36H44ClO2P and a molecular weight of 575.17 g/mol. Its IUPAC name is 10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl-triphenylphosphanium chloride
PubChem CID169438606
Molecular FormulaC36H44ClO2P
Molecular Weight575.17 g/mol
Exact Mass574.28
IUPAC Name10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl-triphenylphosphanium chloride
SMILESCc1c(O)cc(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1C.[Cl-]
InChIInChI=1S/C36H43O2P.ClH/c1-29-30(2)36(38)31(28-35(29)37)20-12-7-5-3-4-6-8-19-27-39(32-21-13-9-14-22-32,33-23-15-10-16-24-33)34-25-17-11-18-26-34;/h9-11,13-18,21-26,28H,3-8,12,19-20,27H2,1-2H3,(H-,37,38);1H
InChIKeyCPEUFYCJJUFXIJ-UHFFFAOYSA-N
XLogP5.38
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.17
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl-triphenylphosphanium chloride?
The IUPAC name of 10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl-triphenylphosphanium chloride (CID 169438606) is 10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl-triphenylphosphanium chloride.
What is the SMILES notation for 10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl-triphenylphosphanium chloride?
The canonical SMILES for 10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl-triphenylphosphanium chloride is Cc1c(O)cc(CCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1C.[Cl-].
What is the InChIKey of 10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl-triphenylphosphanium chloride?
The InChIKey is CPEUFYCJJUFXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43O2P.ClH/c1-29-30(2)36(38)31(28-35(29)37)20-12-7-5-3-4-6-8-19-27-39(32-21-13-9-14-22-32,33-23-15-10-16-24-33)34-25-17-11-18-26-34;/h9-11,13-18,21-26,28H,3-8,12,19-20,27H2,1-2H3,(H-,37,38);1H.
What are the key properties of 10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl-triphenylphosphanium chloride?
10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl-triphenylphosphanium chloride has a molecular weight of 575.17 g/mol, XLogP of 5.38, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,5-dihydroxy-3,4-dimethylphenyl)decyl-triphenylphosphanium chloride is sourced from PubChem (CID 169438606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).