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

C23H26BF4N5O2 — CID 16678404

IUPAC1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(COc2nc(OCc3ccccc3)nc([N+]34CCN(CC3)CC4)n2)cc1
InChIInChI=1S/C23H26N5O2.BF4/c1-3-7-19(8-4-1)17-29-22-24-21(28-14-11-27(12-15-28)13-16-28)25-23(26-22)30-18-20-9-5-2-6-10-20;2-1(3,4)5/h1-10H,11-18H2;/q+1;-1
InChIKeyXQIGRTDUWJLFGM-UHFFFAOYSA-N
MW491.30 g/mol
LogP3.97
Rot. Bonds7

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

1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate (PubChem CID 16678404) has the molecular formula C23H26BF4N5O2 and a molecular weight of 491.30 g/mol. Its IUPAC name is 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate.

Molecular Properties

Compound Name1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate
PubChem CID16678404
Molecular FormulaC23H26BF4N5O2
Molecular Weight491.30 g/mol
Exact Mass491.21
IUPAC Name1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(COc2nc(OCc3ccccc3)nc([N+]34CCN(CC3)CC4)n2)cc1
InChIInChI=1S/C23H26N5O2.BF4/c1-3-7-19(8-4-1)17-29-22-24-21(28-14-11-27(12-15-28)13-16-28)25-23(26-22)30-18-20-9-5-2-6-10-20;2-1(3,4)5/h1-10H,11-18H2;/q+1;-1
InChIKeyXQIGRTDUWJLFGM-UHFFFAOYSA-N
XLogP3.97
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.30
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4,6-Bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-methylmorpholin-4-ium
CID 178341958
4-(4-Morpholin-4-yl-6-phenylmethoxy-1,3,5-triazin-2-yl)morpholine
CID 24154705
1-[4,6-Bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane tetrafluoroborate
CID 142735491
1-[4,6-Bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane
CID 142735492
1-[4,6-Bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane
CID 16678405
2-[4-(2-Chloroethyl)piperazin-1-yl]-4,6-bis(phenylmethoxy)-1,3,5-triazine
CID 71491082

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate?
The IUPAC name of 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate (CID 16678404) is 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate.
What is the SMILES notation for 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate?
The canonical SMILES for 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate is F[B-](F)(F)F.c1ccc(COc2nc(OCc3ccccc3)nc([N+]34CCN(CC3)CC4)n2)cc1.
What is the InChIKey of 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate?
The InChIKey is XQIGRTDUWJLFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N5O2.BF4/c1-3-7-19(8-4-1)17-29-22-24-21(28-14-11-27(12-15-28)13-16-28)25-23(26-22)30-18-20-9-5-2-6-10-20;2-1(3,4)5/h1-10H,11-18H2;/q+1;-1.
What are the key properties of 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate?
1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate has a molecular weight of 491.30 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate is sourced from PubChem (CID 16678404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).