4-chloro-6-octadecoxy-N,N-dioctadecyl-1,3,5-triazin-2-amine

C57H111ClN4O — CID 170335529

IUPAC4-chloro-6-octadecoxy-N,N-dioctadecyl-1,3,5-triazin-2-amine
SMILESCCCCCCCCCCCCCCCCCCOc1nc(Cl)nc(N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C57H111ClN4O/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-62(53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)56-59-55(58)60-57(61-56)63-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3
InChIKeyPHRMTDYCXSRYKL-UHFFFAOYSA-N
MW903.99 g/mol
LogP20.49
Rot. Bonds53

About 4-chloro-6-octadecoxy-N,N-dioctadecyl-1,3,5-triazin-2-amine

4-chloro-6-octadecoxy-N,N-dioctadecyl-1,3,5-triazin-2-amine (PubChem CID 170335529) has the molecular formula C57H111ClN4O and a molecular weight of 903.99 g/mol. Its IUPAC name is 4-chloro-6-octadecoxy-N,N-dioctadecyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-6-octadecoxy-N,N-dioctadecyl-1,3,5-triazin-2-amine
PubChem CID170335529
Molecular FormulaC57H111ClN4O
Molecular Weight903.99 g/mol
Exact Mass902.84
IUPAC Name4-chloro-6-octadecoxy-N,N-dioctadecyl-1,3,5-triazin-2-amine
SMILESCCCCCCCCCCCCCCCCCCOc1nc(Cl)nc(N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)n1
InChIInChI=1S/C57H111ClN4O/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-62(53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)56-59-55(58)60-57(61-56)63-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3
InChIKeyPHRMTDYCXSRYKL-UHFFFAOYSA-N
XLogP20.49
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds53
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.99
LogP ≤ 520.49
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-octadecoxy-N,N-dioctadecyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-6-octadecoxy-N,N-dioctadecyl-1,3,5-triazin-2-amine (CID 170335529) is 4-chloro-6-octadecoxy-N,N-dioctadecyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-6-octadecoxy-N,N-dioctadecyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-6-octadecoxy-N,N-dioctadecyl-1,3,5-triazin-2-amine is CCCCCCCCCCCCCCCCCCOc1nc(Cl)nc(N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)n1.
What is the InChIKey of 4-chloro-6-octadecoxy-N,N-dioctadecyl-1,3,5-triazin-2-amine?
The InChIKey is PHRMTDYCXSRYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H111ClN4O/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-62(53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)56-59-55(58)60-57(61-56)63-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3.
What are the key properties of 4-chloro-6-octadecoxy-N,N-dioctadecyl-1,3,5-triazin-2-amine?
4-chloro-6-octadecoxy-N,N-dioctadecyl-1,3,5-triazin-2-amine has a molecular weight of 903.99 g/mol, XLogP of 20.49, 53 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-octadecoxy-N,N-dioctadecyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 170335529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).