(2,6-ditert-butylpyran-4-ylidene)-dimethylazanium tetrafluoroborate

C15H26BF4NO — CID 10567909

IUPAC(2,6-ditert-butylpyran-4-ylidene)-dimethylazanium tetrafluoroborate
SMILESC[N+](C)=c1cc(C(C)(C)C)oc(C(C)(C)C)c1.F[B-](F)(F)F
InChIInChI=1S/C15H26NO.BF4/c1-14(2,3)12-9-11(16(7)8)10-13(17-12)15(4,5)6;2-1(3,4)5/h9-10H,1-8H3;/q+1;-1
InChIKeyRTIKMFNBHROPRS-UHFFFAOYSA-N
MW323.18 g/mol
LogP4.21
Rot. Bonds

About (2,6-ditert-butylpyran-4-ylidene)-dimethylazanium tetrafluoroborate

(2,6-ditert-butylpyran-4-ylidene)-dimethylazanium tetrafluoroborate (PubChem CID 10567909) has the molecular formula C15H26BF4NO and a molecular weight of 323.18 g/mol. Its IUPAC name is (2,6-ditert-butylpyran-4-ylidene)-dimethylazanium tetrafluoroborate.

Molecular Properties

Compound Name(2,6-ditert-butylpyran-4-ylidene)-dimethylazanium tetrafluoroborate
PubChem CID10567909
Molecular FormulaC15H26BF4NO
Molecular Weight323.18 g/mol
Exact Mass323.20
IUPAC Name(2,6-ditert-butylpyran-4-ylidene)-dimethylazanium tetrafluoroborate
SMILESC[N+](C)=c1cc(C(C)(C)C)oc(C(C)(C)C)c1.F[B-](F)(F)F
InChIInChI=1S/C15H26NO.BF4/c1-14(2,3)12-9-11(16(7)8)10-13(17-12)15(4,5)6;2-1(3,4)5/h9-10H,1-8H3;/q+1;-1
InChIKeyRTIKMFNBHROPRS-UHFFFAOYSA-N
XLogP4.21
TPSA16.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2,6-Ditert-butylpyran-4-ylidene)-diethylazanium tetrafluoroborate
CID 13860403
[4-[2-(2,6-Dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride
CID 159448179
[4-[4-(2,6-Dimethylpyran-4-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;trifluoroborane;fluoride
CID 160080639
(2,6-Ditert-butylpyran-4-ylidene)-dimethylazanium
CID 10567910

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butylpyran-4-ylidene)-dimethylazanium tetrafluoroborate?
The IUPAC name of (2,6-ditert-butylpyran-4-ylidene)-dimethylazanium tetrafluoroborate (CID 10567909) is (2,6-ditert-butylpyran-4-ylidene)-dimethylazanium tetrafluoroborate.
What is the SMILES notation for (2,6-ditert-butylpyran-4-ylidene)-dimethylazanium tetrafluoroborate?
The canonical SMILES for (2,6-ditert-butylpyran-4-ylidene)-dimethylazanium tetrafluoroborate is C[N+](C)=c1cc(C(C)(C)C)oc(C(C)(C)C)c1.F[B-](F)(F)F.
What is the InChIKey of (2,6-ditert-butylpyran-4-ylidene)-dimethylazanium tetrafluoroborate?
The InChIKey is RTIKMFNBHROPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26NO.BF4/c1-14(2,3)12-9-11(16(7)8)10-13(17-12)15(4,5)6;2-1(3,4)5/h9-10H,1-8H3;/q+1;-1.
What are the key properties of (2,6-ditert-butylpyran-4-ylidene)-dimethylazanium tetrafluoroborate?
(2,6-ditert-butylpyran-4-ylidene)-dimethylazanium tetrafluoroborate has a molecular weight of 323.18 g/mol, XLogP of 4.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butylpyran-4-ylidene)-dimethylazanium tetrafluoroborate is sourced from PubChem (CID 10567909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).