tetrabutylazanium;fluoride;trihydrate

C16H42FNO3 — CID 11726816

IUPACtetrabutylazanium;fluoride;trihydrate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O.O.O.[F-]
InChIInChI=1S/C16H36N.FH.3H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;;/h5-16H2,1-4H3;1H;3*1H2/q+1;;;;/p-1
InChIKeyVEPTXBCIDSFGBF-UHFFFAOYSA-M
MW315.51 g/mol
LogP-0.47
Rot. Bonds12

About tetrabutylazanium;fluoride;trihydrate

tetrabutylazanium;fluoride;trihydrate (PubChem CID 11726816) has the molecular formula C16H42FNO3 and a molecular weight of 315.51 g/mol. Its IUPAC name is tetrabutylazanium;fluoride;trihydrate.

Molecular Properties

Compound Nametetrabutylazanium;fluoride;trihydrate
PubChem CID11726816
Molecular FormulaC16H42FNO3
Molecular Weight315.51 g/mol
Exact Mass315.31
IUPAC Nametetrabutylazanium;fluoride;trihydrate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O.O.O.[F-]
InChIInChI=1S/C16H36N.FH.3H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;;/h5-16H2,1-4H3;1H;3*1H2/q+1;;;;/p-1
InChIKeyVEPTXBCIDSFGBF-UHFFFAOYSA-M
XLogP-0.47
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.51
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium;fluoride;trihydrate?
The IUPAC name of tetrabutylazanium;fluoride;trihydrate (CID 11726816) is tetrabutylazanium;fluoride;trihydrate.
What is the SMILES notation for tetrabutylazanium;fluoride;trihydrate?
The canonical SMILES for tetrabutylazanium;fluoride;trihydrate is CCCC[N+](CCCC)(CCCC)CCCC.O.O.O.[F-].
What is the InChIKey of tetrabutylazanium;fluoride;trihydrate?
The InChIKey is VEPTXBCIDSFGBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.FH.3H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;;/h5-16H2,1-4H3;1H;3*1H2/q+1;;;;/p-1.
What are the key properties of tetrabutylazanium;fluoride;trihydrate?
tetrabutylazanium;fluoride;trihydrate has a molecular weight of 315.51 g/mol, XLogP of -0.47, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;fluoride;trihydrate is sourced from PubChem (CID 11726816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).