[4-(butylphosphanylmethyl)phenyl]methyl-trioctylphosphanium

C36H69P2+ — CID 87149519

IUPAC[4-(butylphosphanylmethyl)phenyl]methyl-trioctylphosphanium
SMILESCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)Cc1ccc(CPCCCC)cc1
InChIInChI=1S/C36H69P2/c1-5-9-13-16-19-22-30-38(31-23-20-17-14-10-6-2,32-24-21-18-15-11-7-3)34-36-27-25-35(26-28-36)33-37-29-12-8-4/h25-28,37H,5-24,29-34H2,1-4H3/q+1
InChIKeyDZGFPHWODMTMPY-UHFFFAOYSA-N
MW563.90 g/mol
LogP13.26
Rot. Bonds28

About [4-(butylphosphanylmethyl)phenyl]methyl-trioctylphosphanium

[4-(butylphosphanylmethyl)phenyl]methyl-trioctylphosphanium (PubChem CID 87149519) has the molecular formula C36H69P2+ and a molecular weight of 563.90 g/mol. Its IUPAC name is [4-(butylphosphanylmethyl)phenyl]methyl-trioctylphosphanium.

Molecular Properties

Compound Name[4-(butylphosphanylmethyl)phenyl]methyl-trioctylphosphanium
PubChem CID87149519
Molecular FormulaC36H69P2+
Molecular Weight563.90 g/mol
Exact Mass563.49
IUPAC Name[4-(butylphosphanylmethyl)phenyl]methyl-trioctylphosphanium
SMILESCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)Cc1ccc(CPCCCC)cc1
InChIInChI=1S/C36H69P2/c1-5-9-13-16-19-22-30-38(31-23-20-17-14-10-6-2,32-24-21-18-15-11-7-3)34-36-27-25-35(26-28-36)33-37-29-12-8-4/h25-28,37H,5-24,29-34H2,1-4H3/q+1
InChIKeyDZGFPHWODMTMPY-UHFFFAOYSA-N
XLogP13.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.90
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(butylphosphanylmethyl)phenyl]methyl-trioctylphosphanium?
The IUPAC name of [4-(butylphosphanylmethyl)phenyl]methyl-trioctylphosphanium (CID 87149519) is [4-(butylphosphanylmethyl)phenyl]methyl-trioctylphosphanium.
What is the SMILES notation for [4-(butylphosphanylmethyl)phenyl]methyl-trioctylphosphanium?
The canonical SMILES for [4-(butylphosphanylmethyl)phenyl]methyl-trioctylphosphanium is CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)Cc1ccc(CPCCCC)cc1.
What is the InChIKey of [4-(butylphosphanylmethyl)phenyl]methyl-trioctylphosphanium?
The InChIKey is DZGFPHWODMTMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H69P2/c1-5-9-13-16-19-22-30-38(31-23-20-17-14-10-6-2,32-24-21-18-15-11-7-3)34-36-27-25-35(26-28-36)33-37-29-12-8-4/h25-28,37H,5-24,29-34H2,1-4H3/q+1.
What are the key properties of [4-(butylphosphanylmethyl)phenyl]methyl-trioctylphosphanium?
[4-(butylphosphanylmethyl)phenyl]methyl-trioctylphosphanium has a molecular weight of 563.90 g/mol, XLogP of 13.26, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(butylphosphanylmethyl)phenyl]methyl-trioctylphosphanium is sourced from PubChem (CID 87149519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).