1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane tetrafluoroborate

C24H27BF4N4O2 — CID 142735491

IUPAC1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(COc2nc(OCc3ccccc3)nc([N+]34CCC(CC3)CC4)n2)cc1
InChIInChI=1S/C24H27N4O2.BF4/c1-3-7-20(8-4-1)17-29-23-25-22(28-14-11-19(12-15-28)13-16-28)26-24(27-23)30-18-21-9-5-2-6-10-21;2-1(3,4)5/h1-10,19H,11-18H2;/q+1;-1
InChIKeyCOPVTYSUICXAHS-UHFFFAOYSA-N
MW490.31 g/mol
LogP5.45
Rot. Bonds7

About 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane tetrafluoroborate

1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane tetrafluoroborate (PubChem CID 142735491) has the molecular formula C24H27BF4N4O2 and a molecular weight of 490.31 g/mol. Its IUPAC name is 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane tetrafluoroborate.

Molecular Properties

Compound Name1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane tetrafluoroborate
PubChem CID142735491
Molecular FormulaC24H27BF4N4O2
Molecular Weight490.31 g/mol
Exact Mass490.22
IUPAC Name1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(COc2nc(OCc3ccccc3)nc([N+]34CCC(CC3)CC4)n2)cc1
InChIInChI=1S/C24H27N4O2.BF4/c1-3-7-20(8-4-1)17-29-23-25-22(28-14-11-19(12-15-28)13-16-28)26-24(27-23)30-18-21-9-5-2-6-10-21;2-1(3,4)5/h1-10,19H,11-18H2;/q+1;-1
InChIKeyCOPVTYSUICXAHS-UHFFFAOYSA-N
XLogP5.45
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.31
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane tetrafluoroborate?
The IUPAC name of 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane tetrafluoroborate (CID 142735491) is 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane tetrafluoroborate.
What is the SMILES notation for 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane tetrafluoroborate?
The canonical SMILES for 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane tetrafluoroborate is F[B-](F)(F)F.c1ccc(COc2nc(OCc3ccccc3)nc([N+]34CCC(CC3)CC4)n2)cc1.
What is the InChIKey of 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane tetrafluoroborate?
The InChIKey is COPVTYSUICXAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N4O2.BF4/c1-3-7-20(8-4-1)17-29-23-25-22(28-14-11-19(12-15-28)13-16-28)26-24(27-23)30-18-21-9-5-2-6-10-21;2-1(3,4)5/h1-10,19H,11-18H2;/q+1;-1.
What are the key properties of 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane tetrafluoroborate?
1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane tetrafluoroborate has a molecular weight of 490.31 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane tetrafluoroborate is sourced from PubChem (CID 142735491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).