2,4-dichloro-6-octadecoxy-1,3,5-triazine

C21H37Cl2N3O — CID 11970992

IUPAC2,4-dichloro-6-octadecoxy-1,3,5-triazine
SMILESCCCCCCCCCCCCCCCCCCOc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C21H37Cl2N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-21-25-19(22)24-20(23)26-21/h2-18H2,1H3
InChIKeyPEXGADKHPIKDFP-UHFFFAOYSA-N
MW418.45 g/mol
LogP7.82
Rot. Bonds18

About 2,4-dichloro-6-octadecoxy-1,3,5-triazine

2,4-dichloro-6-octadecoxy-1,3,5-triazine (PubChem CID 11970992) has the molecular formula C21H37Cl2N3O and a molecular weight of 418.45 g/mol. Its IUPAC name is 2,4-dichloro-6-octadecoxy-1,3,5-triazine.

Molecular Properties

Compound Name2,4-dichloro-6-octadecoxy-1,3,5-triazine
PubChem CID11970992
Molecular FormulaC21H37Cl2N3O
Molecular Weight418.45 g/mol
Exact Mass417.23
IUPAC Name2,4-dichloro-6-octadecoxy-1,3,5-triazine
SMILESCCCCCCCCCCCCCCCCCCOc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C21H37Cl2N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-21-25-19(22)24-20(23)26-21/h2-18H2,1H3
InChIKeyPEXGADKHPIKDFP-UHFFFAOYSA-N
XLogP7.82
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-dichloro-6-octadecoxy-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-octadecoxy-1,3,5-triazine?
The IUPAC name of 2,4-dichloro-6-octadecoxy-1,3,5-triazine (CID 11970992) is 2,4-dichloro-6-octadecoxy-1,3,5-triazine.
What is the SMILES notation for 2,4-dichloro-6-octadecoxy-1,3,5-triazine?
The canonical SMILES for 2,4-dichloro-6-octadecoxy-1,3,5-triazine is CCCCCCCCCCCCCCCCCCOc1nc(Cl)nc(Cl)n1.
What is the InChIKey of 2,4-dichloro-6-octadecoxy-1,3,5-triazine?
The InChIKey is PEXGADKHPIKDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37Cl2N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-21-25-19(22)24-20(23)26-21/h2-18H2,1H3.
What are the key properties of 2,4-dichloro-6-octadecoxy-1,3,5-triazine?
2,4-dichloro-6-octadecoxy-1,3,5-triazine has a molecular weight of 418.45 g/mol, XLogP of 7.82, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-octadecoxy-1,3,5-triazine is sourced from PubChem (CID 11970992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).