tetrabutylazanium;trifluoro-(6-methoxy-3-pyridinyl)boranuide

C22H42BF3N2O — CID 91641350

IUPACtetrabutylazanium;trifluoro-(6-methoxy-3-pyridinyl)boranuide
SMILESCCCC[N+](CCCC)(CCCC)CCCC.COc1ccc([B-](F)(F)F)cn1
InChIInChI=1S/C16H36N.C6H6BF3NO/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-12-6-3-2-5(4-11-6)7(8,9)10/h5-16H2,1-4H3;2-4H,1H3/q+1;-1
InChIKeyXMVAHVZVVHNYBJ-UHFFFAOYSA-N
MW418.40 g/mol
LogP6.15
Rot. Bonds14

About tetrabutylazanium;trifluoro-(6-methoxy-3-pyridinyl)boranuide

tetrabutylazanium;trifluoro-(6-methoxy-3-pyridinyl)boranuide (PubChem CID 91641350) has the molecular formula C22H42BF3N2O and a molecular weight of 418.40 g/mol. Its IUPAC name is tetrabutylazanium;trifluoro-(6-methoxy-3-pyridinyl)boranuide.

Molecular Properties

Compound Nametetrabutylazanium;trifluoro-(6-methoxy-3-pyridinyl)boranuide
PubChem CID91641350
Molecular FormulaC22H42BF3N2O
Molecular Weight418.40 g/mol
Exact Mass418.33
IUPAC Nametetrabutylazanium;trifluoro-(6-methoxy-3-pyridinyl)boranuide
SMILESCCCC[N+](CCCC)(CCCC)CCCC.COc1ccc([B-](F)(F)F)cn1
InChIInChI=1S/C16H36N.C6H6BF3NO/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-12-6-3-2-5(4-11-6)7(8,9)10/h5-16H2,1-4H3;2-4H,1H3/q+1;-1
InChIKeyXMVAHVZVVHNYBJ-UHFFFAOYSA-N
XLogP6.15
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.40
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium;trifluoro-(6-methoxy-3-pyridinyl)boranuide?
The IUPAC name of tetrabutylazanium;trifluoro-(6-methoxy-3-pyridinyl)boranuide (CID 91641350) is tetrabutylazanium;trifluoro-(6-methoxy-3-pyridinyl)boranuide.
What is the SMILES notation for tetrabutylazanium;trifluoro-(6-methoxy-3-pyridinyl)boranuide?
The canonical SMILES for tetrabutylazanium;trifluoro-(6-methoxy-3-pyridinyl)boranuide is CCCC[N+](CCCC)(CCCC)CCCC.COc1ccc([B-](F)(F)F)cn1.
What is the InChIKey of tetrabutylazanium;trifluoro-(6-methoxy-3-pyridinyl)boranuide?
The InChIKey is XMVAHVZVVHNYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C6H6BF3NO/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-12-6-3-2-5(4-11-6)7(8,9)10/h5-16H2,1-4H3;2-4H,1H3/q+1;-1.
What are the key properties of tetrabutylazanium;trifluoro-(6-methoxy-3-pyridinyl)boranuide?
tetrabutylazanium;trifluoro-(6-methoxy-3-pyridinyl)boranuide has a molecular weight of 418.40 g/mol, XLogP of 6.15, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;trifluoro-(6-methoxy-3-pyridinyl)boranuide is sourced from PubChem (CID 91641350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).