4-tert-butyl-1-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate

C20H30B2F8N2 — CID 11612532

IUPAC4-tert-butyl-1-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate
SMILESCC(C)(C)c1cc[n+](CC[n+]2ccc(C(C)(C)C)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C20H30N2.2BF4/c1-19(2,3)17-7-11-21(12-8-17)15-16-22-13-9-18(10-14-22)20(4,5)6;2*2-1(3,4)5/h7-14H,15-16H2,1-6H3;;/q+2;2*-1
InChIKeyFPIIGRQIEOJLDM-UHFFFAOYSA-N
MW472.08 g/mol
LogP6.16
Rot. Bonds3

About 4-tert-butyl-1-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate

4-tert-butyl-1-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate (PubChem CID 11612532) has the molecular formula C20H30B2F8N2 and a molecular weight of 472.08 g/mol. Its IUPAC name is 4-tert-butyl-1-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate.

Molecular Properties

Compound Name4-tert-butyl-1-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate
PubChem CID11612532
Molecular FormulaC20H30B2F8N2
Molecular Weight472.08 g/mol
Exact Mass472.25
IUPAC Name4-tert-butyl-1-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate
SMILESCC(C)(C)c1cc[n+](CC[n+]2ccc(C(C)(C)C)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C20H30N2.2BF4/c1-19(2,3)17-7-11-21(12-8-17)15-16-22-13-9-18(10-14-22)20(4,5)6;2*2-1(3,4)5/h7-14H,15-16H2,1-6H3;;/q+2;2*-1
InChIKeyFPIIGRQIEOJLDM-UHFFFAOYSA-N
XLogP6.16
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.08
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate?
The IUPAC name of 4-tert-butyl-1-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate (CID 11612532) is 4-tert-butyl-1-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate.
What is the SMILES notation for 4-tert-butyl-1-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate?
The canonical SMILES for 4-tert-butyl-1-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate is CC(C)(C)c1cc[n+](CC[n+]2ccc(C(C)(C)C)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 4-tert-butyl-1-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate?
The InChIKey is FPIIGRQIEOJLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2.2BF4/c1-19(2,3)17-7-11-21(12-8-17)15-16-22-13-9-18(10-14-22)20(4,5)6;2*2-1(3,4)5/h7-14H,15-16H2,1-6H3;;/q+2;2*-1.
What are the key properties of 4-tert-butyl-1-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate?
4-tert-butyl-1-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate has a molecular weight of 472.08 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate is sourced from PubChem (CID 11612532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).