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

C39H74ClN3O2 — CID 14236381

IUPAC2-chloro-4,6-dioctadecoxy-1,3,5-triazine
SMILESCCCCCCCCCCCCCCCCCCOc1nc(Cl)nc(OCCCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C39H74ClN3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-38-41-37(40)42-39(43-38)45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
InChIKeyWLCORAIXYUPKDY-UHFFFAOYSA-N
MW652.49 g/mol
LogP13.81
Rot. Bonds36

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

2-chloro-4,6-dioctadecoxy-1,3,5-triazine (PubChem CID 14236381) has the molecular formula C39H74ClN3O2 and a molecular weight of 652.49 g/mol. Its IUPAC name is 2-chloro-4,6-dioctadecoxy-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4,6-dioctadecoxy-1,3,5-triazine
PubChem CID14236381
Molecular FormulaC39H74ClN3O2
Molecular Weight652.49 g/mol
Exact Mass651.55
IUPAC Name2-chloro-4,6-dioctadecoxy-1,3,5-triazine
SMILESCCCCCCCCCCCCCCCCCCOc1nc(Cl)nc(OCCCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C39H74ClN3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-38-41-37(40)42-39(43-38)45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
InChIKeyWLCORAIXYUPKDY-UHFFFAOYSA-N
XLogP13.81
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.49
LogP ≤ 513.81
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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Related Compounds

2-chloro-4-ethoxy-6-hexoxy-1,3,5-triazine
CID 62857023
2-chloro-4-heptoxy-6-methoxy-1,3,5-triazine
CID 62857809
2-chloro-4-octoxy-6-propan-2-yloxy-1,3,5-triazine
CID 63505127
4-chloro-6-hexoxy-1,3,5-triazin-2-amine
CID 80861147
4-chloro-N-methyl-6-octoxy-1,3,5-triazin-2-amine
CID 80861536
4-chloro-N-ethyl-6-octoxy-1,3,5-triazin-2-amine
CID 80862197
4-chloro-N-methyl-6-pentoxy-1,3,5-triazin-2-amine
CID 80866765
3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)oxy]propan-1-ol
CID 62870657
3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)oxy]-N,N-dimethylpropan-1-amine
CID 62870340
2-chloro-4-hexoxy-6-phenanthren-9-yl-1,3,5-triazine
CID 164768282
2,4,6-tris(3-icosylsulfanylpropoxy)-1,3,5-triazine
CID 139944398
2-[4-[3,5-bis[4-[(4-butoxy-6-chloro-1,3,5-triazin-2-yl)oxy]phenyl]phenyl]phenoxy]-4-butoxy-6-chloro-1,3,5-triazine
CID 51355816

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-dioctadecoxy-1,3,5-triazine?
The IUPAC name of 2-chloro-4,6-dioctadecoxy-1,3,5-triazine (CID 14236381) is 2-chloro-4,6-dioctadecoxy-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4,6-dioctadecoxy-1,3,5-triazine?
The canonical SMILES for 2-chloro-4,6-dioctadecoxy-1,3,5-triazine is CCCCCCCCCCCCCCCCCCOc1nc(Cl)nc(OCCCCCCCCCCCCCCCCCC)n1.
What is the InChIKey of 2-chloro-4,6-dioctadecoxy-1,3,5-triazine?
The InChIKey is WLCORAIXYUPKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74ClN3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-38-41-37(40)42-39(43-38)45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3.
What are the key properties of 2-chloro-4,6-dioctadecoxy-1,3,5-triazine?
2-chloro-4,6-dioctadecoxy-1,3,5-triazine has a molecular weight of 652.49 g/mol, XLogP of 13.81, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-dioctadecoxy-1,3,5-triazine is sourced from PubChem (CID 14236381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).