phenol;tetrabutylazanium;tributyl(methyl)azanium

C41H78N2O2+2 — CID 157234529

IUPACphenol;tetrabutylazanium;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C16H36N.C13H30N.2C6H6O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5-8-11-14(4,12-9-6-2)13-10-7-3;2*7-6-4-2-1-3-5-6/h5-16H2,1-4H3;5-13H2,1-4H3;2*1-5,7H/q2*+1;;
InChIKeyAUMCHVFPISJOMZ-UHFFFAOYSA-N
MW631.09 g/mol
LogP11.62
Rot. Bonds21

About phenol;tetrabutylazanium;tributyl(methyl)azanium

phenol;tetrabutylazanium;tributyl(methyl)azanium (PubChem CID 157234529) has the molecular formula C41H78N2O2+2 and a molecular weight of 631.09 g/mol. Its IUPAC name is phenol;tetrabutylazanium;tributyl(methyl)azanium.

Molecular Properties

Compound Namephenol;tetrabutylazanium;tributyl(methyl)azanium
PubChem CID157234529
Molecular FormulaC41H78N2O2+2
Molecular Weight631.09 g/mol
Exact Mass630.61
IUPAC Namephenol;tetrabutylazanium;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C16H36N.C13H30N.2C6H6O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5-8-11-14(4,12-9-6-2)13-10-7-3;2*7-6-4-2-1-3-5-6/h5-16H2,1-4H3;5-13H2,1-4H3;2*1-5,7H/q2*+1;;
InChIKeyAUMCHVFPISJOMZ-UHFFFAOYSA-N
XLogP11.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.09
LogP ≤ 511.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 69453766
hexadecan-1-amine;phenol
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CID 88632131
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CID 174816842
butan-1-ol;phenol;titanium
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CID 21452154
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Frequently Asked Questions

What is the IUPAC name of phenol;tetrabutylazanium;tributyl(methyl)azanium?
The IUPAC name of phenol;tetrabutylazanium;tributyl(methyl)azanium (CID 157234529) is phenol;tetrabutylazanium;tributyl(methyl)azanium.
What is the SMILES notation for phenol;tetrabutylazanium;tributyl(methyl)azanium?
The canonical SMILES for phenol;tetrabutylazanium;tributyl(methyl)azanium is CCCC[N+](C)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of phenol;tetrabutylazanium;tributyl(methyl)azanium?
The InChIKey is AUMCHVFPISJOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C13H30N.2C6H6O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5-8-11-14(4,12-9-6-2)13-10-7-3;2*7-6-4-2-1-3-5-6/h5-16H2,1-4H3;5-13H2,1-4H3;2*1-5,7H/q2*+1;;.
What are the key properties of phenol;tetrabutylazanium;tributyl(methyl)azanium?
phenol;tetrabutylazanium;tributyl(methyl)azanium has a molecular weight of 631.09 g/mol, XLogP of 11.62, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenol;tetrabutylazanium;tributyl(methyl)azanium is sourced from PubChem (CID 157234529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).