2-[10-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]decoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine

C32H48N6O6 — CID 54308545

IUPAC2-[10-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]decoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine
SMILESCC=CCOc1nc(OCC=CC)nc(OCCCCCCCCCCOc2nc(OCC=CC)nc(OCC=CC)n2)n1
InChIInChI=1S/C32H48N6O6/c1-5-9-21-39-27-33-28(40-22-10-6-2)36-31(35-27)43-25-19-17-15-13-14-16-18-20-26-44-32-37-29(41-23-11-7-3)34-30(38-32)42-24-12-8-4/h5-12H,13-26H2,1-4H3
InChIKeySJGFDFJFBUXFEK-UHFFFAOYSA-N
MW612.77 g/mol
LogP6.45
Rot. Bonds25

About 2-[10-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]decoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine

2-[10-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]decoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine (PubChem CID 54308545) has the molecular formula C32H48N6O6 and a molecular weight of 612.77 g/mol. Its IUPAC name is 2-[10-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]decoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2-[10-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]decoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine
PubChem CID54308545
Molecular FormulaC32H48N6O6
Molecular Weight612.77 g/mol
Exact Mass612.36
IUPAC Name2-[10-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]decoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine
SMILESCC=CCOc1nc(OCC=CC)nc(OCCCCCCCCCCOc2nc(OCC=CC)nc(OCC=CC)n2)n1
InChIInChI=1S/C32H48N6O6/c1-5-9-21-39-27-33-28(40-22-10-6-2)36-31(35-27)43-25-19-17-15-13-14-16-18-20-26-44-32-37-29(41-23-11-7-3)34-30(38-32)42-24-12-8-4/h5-12H,13-26H2,1-4H3
InChIKeySJGFDFJFBUXFEK-UHFFFAOYSA-N
XLogP6.45
TPSA132.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.77
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[10-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]decoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine?
The IUPAC name of 2-[10-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]decoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine (CID 54308545) is 2-[10-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]decoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine.
What is the SMILES notation for 2-[10-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]decoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine?
The canonical SMILES for 2-[10-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]decoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine is CC=CCOc1nc(OCC=CC)nc(OCCCCCCCCCCOc2nc(OCC=CC)nc(OCC=CC)n2)n1.
What is the InChIKey of 2-[10-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]decoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine?
The InChIKey is SJGFDFJFBUXFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N6O6/c1-5-9-21-39-27-33-28(40-22-10-6-2)36-31(35-27)43-25-19-17-15-13-14-16-18-20-26-44-32-37-29(41-23-11-7-3)34-30(38-32)42-24-12-8-4/h5-12H,13-26H2,1-4H3.
What are the key properties of 2-[10-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]decoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine?
2-[10-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]decoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine has a molecular weight of 612.77 g/mol, XLogP of 6.45, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[[4,6-bis(but-2-enoxy)-1,3,5-triazin-2-yl]oxy]decoxy]-4,6-bis(but-2-enoxy)-1,3,5-triazine is sourced from PubChem (CID 54308545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).