2-chloro-4-octadecoxy-6-octoxy-1,3,5-triazine

C29H54ClN3O2 — CID 20574705

IUPAC2-chloro-4-octadecoxy-6-octoxy-1,3,5-triazine
SMILESCCCCCCCCCCCCCCCCCCOc1nc(Cl)nc(OCCCCCCCC)n1
InChIInChI=1S/C29H54ClN3O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-35-29-32-27(30)31-28(33-29)34-25-23-21-10-8-6-4-2/h3-26H2,1-2H3
InChIKeyDOFZQFMOQGQNJH-UHFFFAOYSA-N
MW512.22 g/mol
LogP9.90
Rot. Bonds26

About 2-chloro-4-octadecoxy-6-octoxy-1,3,5-triazine

2-chloro-4-octadecoxy-6-octoxy-1,3,5-triazine (PubChem CID 20574705) has the molecular formula C29H54ClN3O2 and a molecular weight of 512.22 g/mol. Its IUPAC name is 2-chloro-4-octadecoxy-6-octoxy-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-octadecoxy-6-octoxy-1,3,5-triazine
PubChem CID20574705
Molecular FormulaC29H54ClN3O2
Molecular Weight512.22 g/mol
Exact Mass511.39
IUPAC Name2-chloro-4-octadecoxy-6-octoxy-1,3,5-triazine
SMILESCCCCCCCCCCCCCCCCCCOc1nc(Cl)nc(OCCCCCCCC)n1
InChIInChI=1S/C29H54ClN3O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-35-29-32-27(30)31-28(33-29)34-25-23-21-10-8-6-4-2/h3-26H2,1-2H3
InChIKeyDOFZQFMOQGQNJH-UHFFFAOYSA-N
XLogP9.90
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.22
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-octadecoxy-6-octoxy-1,3,5-triazine?
The IUPAC name of 2-chloro-4-octadecoxy-6-octoxy-1,3,5-triazine (CID 20574705) is 2-chloro-4-octadecoxy-6-octoxy-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-octadecoxy-6-octoxy-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-octadecoxy-6-octoxy-1,3,5-triazine is CCCCCCCCCCCCCCCCCCOc1nc(Cl)nc(OCCCCCCCC)n1.
What is the InChIKey of 2-chloro-4-octadecoxy-6-octoxy-1,3,5-triazine?
The InChIKey is DOFZQFMOQGQNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54ClN3O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-35-29-32-27(30)31-28(33-29)34-25-23-21-10-8-6-4-2/h3-26H2,1-2H3.
What are the key properties of 2-chloro-4-octadecoxy-6-octoxy-1,3,5-triazine?
2-chloro-4-octadecoxy-6-octoxy-1,3,5-triazine has a molecular weight of 512.22 g/mol, XLogP of 9.90, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-octadecoxy-6-octoxy-1,3,5-triazine is sourced from PubChem (CID 20574705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).