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

C27H50ClN3O2 — CID 590644

IUPAC2-chloro-4,6-didodecoxy-1,3,5-triazine
SMILESCCCCCCCCCCCCOc1nc(Cl)nc(OCCCCCCCCCCCC)n1
InChIInChI=1S/C27H50ClN3O2/c1-3-5-7-9-11-13-15-17-19-21-23-32-26-29-25(28)30-27(31-26)33-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
InChIKeyKSZSXZWFLSJKFW-UHFFFAOYSA-N
MW484.17 g/mol
LogP9.12
Rot. Bonds24

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

2-chloro-4,6-didodecoxy-1,3,5-triazine (PubChem CID 590644) has the molecular formula C27H50ClN3O2 and a molecular weight of 484.17 g/mol. Its IUPAC name is 2-chloro-4,6-didodecoxy-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4,6-didodecoxy-1,3,5-triazine
PubChem CID590644
Molecular FormulaC27H50ClN3O2
Molecular Weight484.17 g/mol
Exact Mass483.36
IUPAC Name2-chloro-4,6-didodecoxy-1,3,5-triazine
SMILESCCCCCCCCCCCCOc1nc(Cl)nc(OCCCCCCCCCCCC)n1
InChIInChI=1S/C27H50ClN3O2/c1-3-5-7-9-11-13-15-17-19-21-23-32-26-29-25(28)30-27(31-26)33-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
InChIKeyKSZSXZWFLSJKFW-UHFFFAOYSA-N
XLogP9.12
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.17
LogP ≤ 59.12
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-4,6-bis[3-(perfluorohexyl)propyloxy]-1,3,5-triazine
CID 16218247
s-Triazine, 4,6-diamino-2-nonoxy-
CID 88171
6-(Octyloxy)-1,3,5-triazine-2,4-diamine
CID 88172
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-Chloro-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-1,3,5-triazine
CID 11332147
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-didodecoxy-1,3,5-triazine?
The IUPAC name of 2-chloro-4,6-didodecoxy-1,3,5-triazine (CID 590644) is 2-chloro-4,6-didodecoxy-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4,6-didodecoxy-1,3,5-triazine?
The canonical SMILES for 2-chloro-4,6-didodecoxy-1,3,5-triazine is CCCCCCCCCCCCOc1nc(Cl)nc(OCCCCCCCCCCCC)n1.
What is the InChIKey of 2-chloro-4,6-didodecoxy-1,3,5-triazine?
The InChIKey is KSZSXZWFLSJKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50ClN3O2/c1-3-5-7-9-11-13-15-17-19-21-23-32-26-29-25(28)30-27(31-26)33-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3.
What are the key properties of 2-chloro-4,6-didodecoxy-1,3,5-triazine?
2-chloro-4,6-didodecoxy-1,3,5-triazine has a molecular weight of 484.17 g/mol, XLogP of 9.12, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-didodecoxy-1,3,5-triazine is sourced from PubChem (CID 590644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).