2-chloro-4,6-dihexadecoxy-1,3,5-triazine

C35H66ClN3O2 — CID 590640

IUPAC2-chloro-4,6-dihexadecoxy-1,3,5-triazine
SMILESCCCCCCCCCCCCCCCCOc1nc(Cl)nc(OCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C35H66ClN3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-40-34-37-33(36)38-35(39-34)41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChIKeyQUGCKOTXXBMROI-UHFFFAOYSA-N
MW596.39 g/mol
LogP12.25
Rot. Bonds32

About 2-chloro-4,6-dihexadecoxy-1,3,5-triazine

2-chloro-4,6-dihexadecoxy-1,3,5-triazine (PubChem CID 590640) has the molecular formula C35H66ClN3O2 and a molecular weight of 596.39 g/mol. Its IUPAC name is 2-chloro-4,6-dihexadecoxy-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4,6-dihexadecoxy-1,3,5-triazine
PubChem CID590640
Molecular FormulaC35H66ClN3O2
Molecular Weight596.39 g/mol
Exact Mass595.48
IUPAC Name2-chloro-4,6-dihexadecoxy-1,3,5-triazine
SMILESCCCCCCCCCCCCCCCCOc1nc(Cl)nc(OCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C35H66ClN3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-40-34-37-33(36)38-35(39-34)41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChIKeyQUGCKOTXXBMROI-UHFFFAOYSA-N
XLogP12.25
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.39
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-4,6-dihexadecoxy-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

Related Compounds

2-Chloro-4,6-bis[3-(perfluorohexyl)propyloxy]-1,3,5-triazine
CID 16218247
1,3,5-Triazine-2,4,6-triamine, N,N',N''-tris(methoxymethyl)-N,N',N''-tris[(octadecyloxy)methyl]-
CID 106496
2,4,6-Trihexyloxy-sym-triazine
CID 129818487
N,N,N',N',N''-pentakis(methoxymethyl)-N''-[(octadecyloxy)methyl]-1,3,5-triazine-2,4,6-triamine
CID 118650
2-Chloro-4,6-bis[3-(heptadecafluorooctyl)propoxy]-1,3,5-triazine
CID 91147237
2-Chloro-4,6-bis(octyloxy)-1,3,5-triazine
CID 20574708
2,4-Dichloro-6-(decyloxy)-1,3,5-triazine
CID 11970986
2,4-Dichloro-6-(octadecyloxy)-1,3,5-triazine
CID 11970992
2-Chloro-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-1,3,5-triazine
CID 18671283
2,4,6-Tri-dodecyloxy-s-triazine
CID 543725
1,3,5-Triazine, 2-chloro-4,6-bis(dodecyloxy)-
CID 590644
2,4-Dichloro-6-(octyloxy)-1,3,5-triazine
CID 14916845

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-dihexadecoxy-1,3,5-triazine?
The IUPAC name of 2-chloro-4,6-dihexadecoxy-1,3,5-triazine (CID 590640) is 2-chloro-4,6-dihexadecoxy-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4,6-dihexadecoxy-1,3,5-triazine?
The canonical SMILES for 2-chloro-4,6-dihexadecoxy-1,3,5-triazine is CCCCCCCCCCCCCCCCOc1nc(Cl)nc(OCCCCCCCCCCCCCCCC)n1.
What is the InChIKey of 2-chloro-4,6-dihexadecoxy-1,3,5-triazine?
The InChIKey is QUGCKOTXXBMROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66ClN3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-40-34-37-33(36)38-35(39-34)41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3.
What are the key properties of 2-chloro-4,6-dihexadecoxy-1,3,5-triazine?
2-chloro-4,6-dihexadecoxy-1,3,5-triazine has a molecular weight of 596.39 g/mol, XLogP of 12.25, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-dihexadecoxy-1,3,5-triazine is sourced from PubChem (CID 590640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).