2,4,6-tris(3,5,5-trimethylhexoxy)-1,3,5-triazine

C30H57N3O3 — CID 633352

IUPAC2,4,6-tris(3,5,5-trimethylhexoxy)-1,3,5-triazine
SMILESCC(CCOc1nc(OCCC(C)CC(C)(C)C)nc(OCCC(C)CC(C)(C)C)n1)CC(C)(C)C
InChIInChI=1S/C30H57N3O3/c1-22(19-28(4,5)6)13-16-34-25-31-26(35-17-14-23(2)20-29(7,8)9)33-27(32-25)36-18-15-24(3)21-30(10,11)12/h22-24H,13-21H2,1-12H3
InChIKeyXZQWNDCCPBVCRT-UHFFFAOYSA-N
MW507.80 g/mol
LogP8.40
Rot. Bonds15

About 2,4,6-tris(3,5,5-trimethylhexoxy)-1,3,5-triazine

2,4,6-tris(3,5,5-trimethylhexoxy)-1,3,5-triazine (PubChem CID 633352) has the molecular formula C30H57N3O3 and a molecular weight of 507.80 g/mol. Its IUPAC name is 2,4,6-tris(3,5,5-trimethylhexoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(3,5,5-trimethylhexoxy)-1,3,5-triazine
PubChem CID633352
Molecular FormulaC30H57N3O3
Molecular Weight507.80 g/mol
Exact Mass507.44
IUPAC Name2,4,6-tris(3,5,5-trimethylhexoxy)-1,3,5-triazine
SMILESCC(CCOc1nc(OCCC(C)CC(C)(C)C)nc(OCCC(C)CC(C)(C)C)n1)CC(C)(C)C
InChIInChI=1S/C30H57N3O3/c1-22(19-28(4,5)6)13-16-34-25-31-26(35-17-14-23(2)20-29(7,8)9)33-27(32-25)36-18-15-24(3)21-30(10,11)12/h22-24H,13-21H2,1-12H3
InChIKeyXZQWNDCCPBVCRT-UHFFFAOYSA-N
XLogP8.40
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.80
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(3,5,5-trimethylhexoxy)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(3,5,5-trimethylhexoxy)-1,3,5-triazine (CID 633352) is 2,4,6-tris(3,5,5-trimethylhexoxy)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(3,5,5-trimethylhexoxy)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(3,5,5-trimethylhexoxy)-1,3,5-triazine is CC(CCOc1nc(OCCC(C)CC(C)(C)C)nc(OCCC(C)CC(C)(C)C)n1)CC(C)(C)C.
What is the InChIKey of 2,4,6-tris(3,5,5-trimethylhexoxy)-1,3,5-triazine?
The InChIKey is XZQWNDCCPBVCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57N3O3/c1-22(19-28(4,5)6)13-16-34-25-31-26(35-17-14-23(2)20-29(7,8)9)33-27(32-25)36-18-15-24(3)21-30(10,11)12/h22-24H,13-21H2,1-12H3.
What are the key properties of 2,4,6-tris(3,5,5-trimethylhexoxy)-1,3,5-triazine?
2,4,6-tris(3,5,5-trimethylhexoxy)-1,3,5-triazine has a molecular weight of 507.80 g/mol, XLogP of 8.40, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(3,5,5-trimethylhexoxy)-1,3,5-triazine is sourced from PubChem (CID 633352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).