tributylazanium;fluoride;trihydrate

C12H34FNO3 — CID 22252057

IUPACtributylazanium;fluoride;trihydrate
SMILESCCCC[NH+](CCCC)CCCC.O.O.O.[F-]
InChIInChI=1S/C12H27N.FH.3H2O/c1-4-7-10-13(11-8-5-2)12-9-6-3;;;;/h4-12H2,1-3H3;1H;3*1H2
InChIKeyVOKNQGMGTZQUFA-UHFFFAOYSA-N
MW259.41 g/mol
LogP-3.20
Rot. Bonds9

About tributylazanium;fluoride;trihydrate

tributylazanium;fluoride;trihydrate (PubChem CID 22252057) has the molecular formula C12H34FNO3 and a molecular weight of 259.41 g/mol. Its IUPAC name is tributylazanium;fluoride;trihydrate.

Molecular Properties

Compound Nametributylazanium;fluoride;trihydrate
PubChem CID22252057
Molecular FormulaC12H34FNO3
Molecular Weight259.41 g/mol
Exact Mass259.25
IUPAC Nametributylazanium;fluoride;trihydrate
SMILESCCCC[NH+](CCCC)CCCC.O.O.O.[F-]
InChIInChI=1S/C12H27N.FH.3H2O/c1-4-7-10-13(11-8-5-2)12-9-6-3;;;;/h4-12H2,1-3H3;1H;3*1H2
InChIKeyVOKNQGMGTZQUFA-UHFFFAOYSA-N
XLogP-3.20
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 5-3.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Analyze tributylazanium;fluoride;trihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tributylazanium;fluoride;trihydrate?
The IUPAC name of tributylazanium;fluoride;trihydrate (CID 22252057) is tributylazanium;fluoride;trihydrate.
What is the SMILES notation for tributylazanium;fluoride;trihydrate?
The canonical SMILES for tributylazanium;fluoride;trihydrate is CCCC[NH+](CCCC)CCCC.O.O.O.[F-].
What is the InChIKey of tributylazanium;fluoride;trihydrate?
The InChIKey is VOKNQGMGTZQUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.FH.3H2O/c1-4-7-10-13(11-8-5-2)12-9-6-3;;;;/h4-12H2,1-3H3;1H;3*1H2.
What are the key properties of tributylazanium;fluoride;trihydrate?
tributylazanium;fluoride;trihydrate has a molecular weight of 259.41 g/mol, XLogP of -3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tributylazanium;fluoride;trihydrate is sourced from PubChem (CID 22252057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).