methane;tetrabutylazanium;tritetrafluoroborate

C17H40B3F12N-2 — CID 173499905

IUPACmethane;tetrabutylazanium;tritetrafluoroborate
SMILESC.CCCC[N+](CCCC)(CCCC)CCCC.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C16H36N.CH4.3BF4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;3*2-1(3,4)5/h5-16H2,1-4H3;1H4;;;/q+1;;3*-1
InChIKeyTXJNKMRBTIWSNQ-UHFFFAOYSA-N
MW518.93 g/mol
LogP9.54
Rot. Bonds12

About methane;tetrabutylazanium;tritetrafluoroborate

methane;tetrabutylazanium;tritetrafluoroborate (PubChem CID 173499905) has the molecular formula C17H40B3F12N-2 and a molecular weight of 518.93 g/mol. Its IUPAC name is methane;tetrabutylazanium;tritetrafluoroborate.

Molecular Properties

Compound Namemethane;tetrabutylazanium;tritetrafluoroborate
PubChem CID173499905
Molecular FormulaC17H40B3F12N-2
Molecular Weight518.93 g/mol
Exact Mass519.33
IUPAC Namemethane;tetrabutylazanium;tritetrafluoroborate
SMILESC.CCCC[N+](CCCC)(CCCC)CCCC.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C16H36N.CH4.3BF4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;3*2-1(3,4)5/h5-16H2,1-4H3;1H4;;;/q+1;;3*-1
InChIKeyTXJNKMRBTIWSNQ-UHFFFAOYSA-N
XLogP9.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.93
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

tributyl(dodecyl)azanium tetrafluoroborate
CID 141411504
tetrabutylazanium hydroxide
CID 2723671
tetrabutylazanium;pentahydrate
CID 173386676
dodecane;tetrabutylazanium
CID 173225937
butyl(tripentyl)azanium
CID 14022644
dibutyl-ethyl-methylazanium;hydron;tetrafluoroborate
CID 174806932
tributyl(triacontyl)azanium
CID 153322884
tributyl(hexadecyl)azanium
CID 3083031
tetrabutylazanium;fluoride;dihydrate
CID 22343550
potassium;tetrabutylazanium;diiodide
CID 144841578
tetrabutylazanium;chloride;hydrobromide
CID 160850218
bis(palladium(2+));bis(tetrabutylazanium);hexachloride
CID 51000427

Frequently Asked Questions

What is the IUPAC name of methane;tetrabutylazanium;tritetrafluoroborate?
The IUPAC name of methane;tetrabutylazanium;tritetrafluoroborate (CID 173499905) is methane;tetrabutylazanium;tritetrafluoroborate.
What is the SMILES notation for methane;tetrabutylazanium;tritetrafluoroborate?
The canonical SMILES for methane;tetrabutylazanium;tritetrafluoroborate is C.CCCC[N+](CCCC)(CCCC)CCCC.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of methane;tetrabutylazanium;tritetrafluoroborate?
The InChIKey is TXJNKMRBTIWSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.CH4.3BF4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;3*2-1(3,4)5/h5-16H2,1-4H3;1H4;;;/q+1;;3*-1.
What are the key properties of methane;tetrabutylazanium;tritetrafluoroborate?
methane;tetrabutylazanium;tritetrafluoroborate has a molecular weight of 518.93 g/mol, XLogP of 9.54, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methane;tetrabutylazanium;tritetrafluoroborate is sourced from PubChem (CID 173499905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).