phenol;tetrabutylphosphanium

C28H48O2P+ — CID 20524943

IUPACphenol;tetrabutylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCC.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C16H36P.2C6H6O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*7-6-4-2-1-3-5-6/h5-16H2,1-4H3;2*1-5,7H/q+1;;
InChIKeyIJQDHNMZNQTJBW-UHFFFAOYSA-N
MW447.66 g/mol
LogP8.99
Rot. Bonds12

About phenol;tetrabutylphosphanium

phenol;tetrabutylphosphanium (PubChem CID 20524943) has the molecular formula C28H48O2P+ and a molecular weight of 447.66 g/mol. Its IUPAC name is phenol;tetrabutylphosphanium.

Molecular Properties

Compound Namephenol;tetrabutylphosphanium
PubChem CID20524943
Molecular FormulaC28H48O2P+
Molecular Weight447.66 g/mol
Exact Mass447.34
IUPAC Namephenol;tetrabutylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCC.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C16H36P.2C6H6O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*7-6-4-2-1-3-5-6/h5-16H2,1-4H3;2*1-5,7H/q+1;;
InChIKeyIJQDHNMZNQTJBW-UHFFFAOYSA-N
XLogP8.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenol;trihexyl(tetradecyl)phosphanium
CID 139300494
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CID 68855891
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CID 174607848
dodecane;phenol
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cobalt(2+);bis(3-methanidyloctane);phenol;dihydrate
CID 161066599
butan-1-ol;phenol;titanium
CID 22238727
benzene;phenol;propane
CID 157176896
N,N-dibutylbutan-1-amine;phenol
CID 172785095
butan-1-amine;nickel;phenol
CID 174463369
tributyl-[3-(2-hydroxyphenyl)butyl]phosphanium
CID 154932101
methanol;phenol;propane
CID 91268562
1,4-dibutoxybenzene;phenol
CID 174756360

Frequently Asked Questions

What is the IUPAC name of phenol;tetrabutylphosphanium?
The IUPAC name of phenol;tetrabutylphosphanium (CID 20524943) is phenol;tetrabutylphosphanium.
What is the SMILES notation for phenol;tetrabutylphosphanium?
The canonical SMILES for phenol;tetrabutylphosphanium is CCCC[P+](CCCC)(CCCC)CCCC.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of phenol;tetrabutylphosphanium?
The InChIKey is IJQDHNMZNQTJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36P.2C6H6O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*7-6-4-2-1-3-5-6/h5-16H2,1-4H3;2*1-5,7H/q+1;;.
What are the key properties of phenol;tetrabutylphosphanium?
phenol;tetrabutylphosphanium has a molecular weight of 447.66 g/mol, XLogP of 8.99, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenol;tetrabutylphosphanium is sourced from PubChem (CID 20524943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).