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

C24H27N4O2+ — CID 142735492

IUPAC1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane
SMILESc1ccc(COc2nc(OCc3ccccc3)nc([N+]34CCC(CC3)CC4)n2)cc1
InChIInChI=1S/C24H27N4O2/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/h1-10,19H,11-18H2/q+1
InChIKeyLUNNABCQYHDRDJ-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.15
Rot. Bonds7

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

1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane (PubChem CID 142735492) has the molecular formula C24H27N4O2+ and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane
PubChem CID142735492
Molecular FormulaC24H27N4O2+
Molecular Weight403.51 g/mol
Exact Mass403.21
IUPAC Name1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane
SMILESc1ccc(COc2nc(OCc3ccccc3)nc([N+]34CCC(CC3)CC4)n2)cc1
InChIInChI=1S/C24H27N4O2/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/h1-10,19H,11-18H2/q+1
InChIKeyLUNNABCQYHDRDJ-UHFFFAOYSA-N
XLogP4.15
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane (CID 142735492) is 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane is 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?
The InChIKey is LUNNABCQYHDRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N4O2/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/h1-10,19H,11-18H2/q+1.
What are the key properties of 1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane?
1-[4,6-bis(phenylmethoxy)-1,3,5-triazin-2-yl]-1-azoniabicyclo[2.2.2]octane has a molecular weight of 403.51 g/mol, XLogP of 4.15, 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 is sourced from PubChem (CID 142735492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).