tri(tridecoxy)-tridecylphosphanium

C52H108O3P+ — CID 175336508

IUPACtri(tridecoxy)-tridecylphosphanium
SMILESCCCCCCCCCCCCCO[P+](CCCCCCCCCCCCC)(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC
InChIInChI=1S/C52H108O3P/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-56(52-48-44-40-36-32-28-24-20-16-12-8-4,54-50-46-42-38-34-30-26-22-18-14-10-6-2)55-51-47-43-39-35-31-27-23-19-15-11-7-3/h5-52H2,1-4H3/q+1
InChIKeyWNACICDDEOPDFY-UHFFFAOYSA-N
MW812.41 g/mol
LogP20.04
Rot. Bonds51

About tri(tridecoxy)-tridecylphosphanium

tri(tridecoxy)-tridecylphosphanium (PubChem CID 175336508) has the molecular formula C52H108O3P+ and a molecular weight of 812.41 g/mol. Its IUPAC name is tri(tridecoxy)-tridecylphosphanium.

Molecular Properties

Compound Nametri(tridecoxy)-tridecylphosphanium
PubChem CID175336508
Molecular FormulaC52H108O3P+
Molecular Weight812.41 g/mol
Exact Mass811.80
IUPAC Nametri(tridecoxy)-tridecylphosphanium
SMILESCCCCCCCCCCCCCO[P+](CCCCCCCCCCCCC)(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC
InChIInChI=1S/C52H108O3P/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-56(52-48-44-40-36-32-28-24-20-16-12-8-4,54-50-46-42-38-34-30-26-22-18-14-10-6-2)55-51-47-43-39-35-31-27-23-19-15-11-7-3/h5-52H2,1-4H3/q+1
InChIKeyWNACICDDEOPDFY-UHFFFAOYSA-N
XLogP20.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds51
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.41
LogP ≤ 520.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tri(tridecoxy)-tridecylphosphanium?
The IUPAC name of tri(tridecoxy)-tridecylphosphanium (CID 175336508) is tri(tridecoxy)-tridecylphosphanium.
What is the SMILES notation for tri(tridecoxy)-tridecylphosphanium?
The canonical SMILES for tri(tridecoxy)-tridecylphosphanium is CCCCCCCCCCCCCO[P+](CCCCCCCCCCCCC)(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC.
What is the InChIKey of tri(tridecoxy)-tridecylphosphanium?
The InChIKey is WNACICDDEOPDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H108O3P/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-56(52-48-44-40-36-32-28-24-20-16-12-8-4,54-50-46-42-38-34-30-26-22-18-14-10-6-2)55-51-47-43-39-35-31-27-23-19-15-11-7-3/h5-52H2,1-4H3/q+1.
What are the key properties of tri(tridecoxy)-tridecylphosphanium?
tri(tridecoxy)-tridecylphosphanium has a molecular weight of 812.41 g/mol, XLogP of 20.04, 51 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tri(tridecoxy)-tridecylphosphanium is sourced from PubChem (CID 175336508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).