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

C23H26N5O2+ — CID 16678405

IUPAC1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESc1ccc(COc2nc(OCc3ccccc3)nc([N+]34CCN(CC3)CC4)n2)cc1
InChIInChI=1S/C23H26N5O2/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/h1-10H,11-18H2/q+1
InChIKeyTZNJFOZZJZSLGR-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.67
Rot. Bonds7

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

1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 16678405) has the molecular formula C23H26N5O2+ and a molecular weight of 404.49 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.

Molecular Properties

Compound Name1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID16678405
Molecular FormulaC23H26N5O2+
Molecular Weight404.49 g/mol
Exact Mass404.21
IUPAC Name1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESc1ccc(COc2nc(OCc3ccccc3)nc([N+]34CCN(CC3)CC4)n2)cc1
InChIInChI=1S/C23H26N5O2/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/h1-10H,11-18H2/q+1
InChIKeyTZNJFOZZJZSLGR-UHFFFAOYSA-N
XLogP2.67
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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]-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane (CID 16678405) is 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane.
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?
The canonical SMILES for 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane is 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?
The InChIKey is TZNJFOZZJZSLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N5O2/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/h1-10H,11-18H2/q+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?
1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 404.49 g/mol, XLogP of 2.67, 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 is sourced from PubChem (CID 16678405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).