[2-(cyclohexylmethoxy)phenyl]methyl-triphenylphosphanium chloride

C32H34ClOP — CID 22678452

IUPAC[2-(cyclohexylmethoxy)phenyl]methyl-triphenylphosphanium chloride
SMILES[Cl-].c1ccc([P+](Cc2ccccc2OCC2CCCCC2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H34OP.ClH/c1-5-15-27(16-6-1)25-33-32-24-14-13-17-28(32)26-34(29-18-7-2-8-19-29,30-20-9-3-10-21-30)31-22-11-4-12-23-31;/h2-4,7-14,17-24,27H,1,5-6,15-16,25-26H2;1H/q+1;/p-1
InChIKeyDCXKRIAHZHFGLD-UHFFFAOYSA-M
MW501.05 g/mol
LogP4.14
Rot. Bonds8

About [2-(cyclohexylmethoxy)phenyl]methyl-triphenylphosphanium chloride

[2-(cyclohexylmethoxy)phenyl]methyl-triphenylphosphanium chloride (PubChem CID 22678452) has the molecular formula C32H34ClOP and a molecular weight of 501.05 g/mol. Its IUPAC name is [2-(cyclohexylmethoxy)phenyl]methyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name[2-(cyclohexylmethoxy)phenyl]methyl-triphenylphosphanium chloride
PubChem CID22678452
Molecular FormulaC32H34ClOP
Molecular Weight501.05 g/mol
Exact Mass500.20
IUPAC Name[2-(cyclohexylmethoxy)phenyl]methyl-triphenylphosphanium chloride
SMILES[Cl-].c1ccc([P+](Cc2ccccc2OCC2CCCCC2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H34OP.ClH/c1-5-15-27(16-6-1)25-33-32-24-14-13-17-28(32)26-34(29-18-7-2-8-19-29,30-20-9-3-10-21-30)31-22-11-4-12-23-31;/h2-4,7-14,17-24,27H,1,5-6,15-16,25-26H2;1H/q+1;/p-1
InChIKeyDCXKRIAHZHFGLD-UHFFFAOYSA-M
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.05
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethoxy)phenyl]methyl-triphenylphosphanium chloride?
The IUPAC name of [2-(cyclohexylmethoxy)phenyl]methyl-triphenylphosphanium chloride (CID 22678452) is [2-(cyclohexylmethoxy)phenyl]methyl-triphenylphosphanium chloride.
What is the SMILES notation for [2-(cyclohexylmethoxy)phenyl]methyl-triphenylphosphanium chloride?
The canonical SMILES for [2-(cyclohexylmethoxy)phenyl]methyl-triphenylphosphanium chloride is [Cl-].c1ccc([P+](Cc2ccccc2OCC2CCCCC2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-(cyclohexylmethoxy)phenyl]methyl-triphenylphosphanium chloride?
The InChIKey is DCXKRIAHZHFGLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H34OP.ClH/c1-5-15-27(16-6-1)25-33-32-24-14-13-17-28(32)26-34(29-18-7-2-8-19-29,30-20-9-3-10-21-30)31-22-11-4-12-23-31;/h2-4,7-14,17-24,27H,1,5-6,15-16,25-26H2;1H/q+1;/p-1.
What are the key properties of [2-(cyclohexylmethoxy)phenyl]methyl-triphenylphosphanium chloride?
[2-(cyclohexylmethoxy)phenyl]methyl-triphenylphosphanium chloride has a molecular weight of 501.05 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethoxy)phenyl]methyl-triphenylphosphanium chloride is sourced from PubChem (CID 22678452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).