2-methyl-4,6-di(octacosyl)-1,3,5-triazine

C60H117N3 — CID 66935655

IUPAC2-methyl-4,6-di(octacosyl)-1,3,5-triazine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1nc(C)nc(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C60H117N3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-59-61-58(3)62-60(63-59)57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-57H2,1-3H3
InChIKeyWGFBMTHLDXWNGQ-UHFFFAOYSA-N
MW880.62 g/mol
LogP21.59
Rot. Bonds54

About 2-methyl-4,6-di(octacosyl)-1,3,5-triazine

2-methyl-4,6-di(octacosyl)-1,3,5-triazine (PubChem CID 66935655) has the molecular formula C60H117N3 and a molecular weight of 880.62 g/mol. Its IUPAC name is 2-methyl-4,6-di(octacosyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-methyl-4,6-di(octacosyl)-1,3,5-triazine
PubChem CID66935655
Molecular FormulaC60H117N3
Molecular Weight880.62 g/mol
Exact Mass879.92
IUPAC Name2-methyl-4,6-di(octacosyl)-1,3,5-triazine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1nc(C)nc(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C60H117N3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-59-61-58(3)62-60(63-59)57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-57H2,1-3H3
InChIKeyWGFBMTHLDXWNGQ-UHFFFAOYSA-N
XLogP21.59
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds54
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.62
LogP ≤ 521.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4,6-di(undecyl)-1,3,5-triazine
CID 66935894
2,4-dimethyl-6-pentyl-1,3,5-triazine
CID 15211759
2-butyl-4,6-di(nonyl)-1,3,5-triazine
CID 91505211
2,4-didecyl-6-ethyl-1,3,5-triazine
CID 123764095
2,4-bis(chloromethyl)-6-pentyl-1,3,5-triazine
CID 69095431
2-butyl-4-methyl-6-pentyl-1,3,5-triazine;4-ethyl-5,6-dimethyl-2-propylpyrimidine
CID 157427789
6-octadecyl-1,3,5-triazine-2,4-diamine
CID 154108733
2,4-dioctadecyl-1,3,5-triazine
CID 91537200
2,4-dibutyl-6-propyl-1,3,5-triazine
CID 59908452
4,6-didodecyl-2-methylpyrimidine
CID 66935955
2-methyl-4,6-dioctylpyrimidine
CID 66935791
2-methyl-4,5,6-tripentylpyrimidine
CID 66935521

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,6-di(octacosyl)-1,3,5-triazine?
The IUPAC name of 2-methyl-4,6-di(octacosyl)-1,3,5-triazine (CID 66935655) is 2-methyl-4,6-di(octacosyl)-1,3,5-triazine.
What is the SMILES notation for 2-methyl-4,6-di(octacosyl)-1,3,5-triazine?
The canonical SMILES for 2-methyl-4,6-di(octacosyl)-1,3,5-triazine is CCCCCCCCCCCCCCCCCCCCCCCCCCCCc1nc(C)nc(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)n1.
What is the InChIKey of 2-methyl-4,6-di(octacosyl)-1,3,5-triazine?
The InChIKey is WGFBMTHLDXWNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H117N3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-59-61-58(3)62-60(63-59)57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-57H2,1-3H3.
What are the key properties of 2-methyl-4,6-di(octacosyl)-1,3,5-triazine?
2-methyl-4,6-di(octacosyl)-1,3,5-triazine has a molecular weight of 880.62 g/mol, XLogP of 21.59, 54 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,6-di(octacosyl)-1,3,5-triazine is sourced from PubChem (CID 66935655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).