tetrabutylazanium;2,2,2-trifluoroacetic acid

C18H37F3NO2+ — CID 118590896

IUPACtetrabutylazanium;2,2,2-trifluoroacetic acid
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(O)C(F)(F)F
InChIInChI=1S/C16H36N.C2HF3O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-2(4,5)1(6)7/h5-16H2,1-4H3;(H,6,7)/q+1;
InChIKeyWTEXQPWIUJQYJQ-UHFFFAOYSA-N
MW356.49 g/mol
LogP5.64
Rot. Bonds12

About tetrabutylazanium;2,2,2-trifluoroacetic acid

tetrabutylazanium;2,2,2-trifluoroacetic acid (PubChem CID 118590896) has the molecular formula C18H37F3NO2+ and a molecular weight of 356.49 g/mol. Its IUPAC name is tetrabutylazanium;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametetrabutylazanium;2,2,2-trifluoroacetic acid
PubChem CID118590896
Molecular FormulaC18H37F3NO2+
Molecular Weight356.49 g/mol
Exact Mass356.28
IUPAC Nametetrabutylazanium;2,2,2-trifluoroacetic acid
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(O)C(F)(F)F
InChIInChI=1S/C16H36N.C2HF3O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-2(4,5)1(6)7/h5-16H2,1-4H3;(H,6,7)/q+1;
InChIKeyWTEXQPWIUJQYJQ-UHFFFAOYSA-N
XLogP5.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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;2,2,2-trifluoroacetic acid?
The IUPAC name of tetrabutylazanium;2,2,2-trifluoroacetic acid (CID 118590896) is tetrabutylazanium;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tetrabutylazanium;2,2,2-trifluoroacetic acid?
The canonical SMILES for tetrabutylazanium;2,2,2-trifluoroacetic acid is CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)C(F)(F)F.
What is the InChIKey of tetrabutylazanium;2,2,2-trifluoroacetic acid?
The InChIKey is WTEXQPWIUJQYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C2HF3O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-2(4,5)1(6)7/h5-16H2,1-4H3;(H,6,7)/q+1;.
What are the key properties of tetrabutylazanium;2,2,2-trifluoroacetic acid?
tetrabutylazanium;2,2,2-trifluoroacetic acid has a molecular weight of 356.49 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118590896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).