4,6-dichloro-N-methyl-N-octadecyl-1,3,5-triazin-2-amine

C22H40Cl2N4 — CID 3103368

IUPAC4,6-dichloro-N-methyl-N-octadecyl-1,3,5-triazin-2-amine
SMILESCCCCCCCCCCCCCCCCCCN(C)c1nc(Cl)nc(Cl)n1
InChIInChI=1S/C22H40Cl2N4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(2)22-26-20(23)25-21(24)27-22/h3-19H2,1-2H3
InChIKeyIIPKPOPIALFLPY-UHFFFAOYSA-N
MW431.50 g/mol
LogP7.88
Rot. Bonds18

About 4,6-dichloro-N-methyl-N-octadecyl-1,3,5-triazin-2-amine

4,6-dichloro-N-methyl-N-octadecyl-1,3,5-triazin-2-amine (PubChem CID 3103368) has the molecular formula C22H40Cl2N4 and a molecular weight of 431.50 g/mol. Its IUPAC name is 4,6-dichloro-N-methyl-N-octadecyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-dichloro-N-methyl-N-octadecyl-1,3,5-triazin-2-amine
PubChem CID3103368
Molecular FormulaC22H40Cl2N4
Molecular Weight431.50 g/mol
Exact Mass430.26
IUPAC Name4,6-dichloro-N-methyl-N-octadecyl-1,3,5-triazin-2-amine
SMILESCCCCCCCCCCCCCCCCCCN(C)c1nc(Cl)nc(Cl)n1
InChIInChI=1S/C22H40Cl2N4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(2)22-26-20(23)25-21(24)27-22/h3-19H2,1-2H3
InChIKeyIIPKPOPIALFLPY-UHFFFAOYSA-N
XLogP7.88
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4,6-dichloro-N-methyl-N-octadecyl-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-dichloro-N-methyl-N-octadecyl-1,3,5-triazin-2-amine (CID 3103368) is 4,6-dichloro-N-methyl-N-octadecyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-dichloro-N-methyl-N-octadecyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-dichloro-N-methyl-N-octadecyl-1,3,5-triazin-2-amine is CCCCCCCCCCCCCCCCCCN(C)c1nc(Cl)nc(Cl)n1.
What is the InChIKey of 4,6-dichloro-N-methyl-N-octadecyl-1,3,5-triazin-2-amine?
The InChIKey is IIPKPOPIALFLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40Cl2N4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(2)22-26-20(23)25-21(24)27-22/h3-19H2,1-2H3.
What are the key properties of 4,6-dichloro-N-methyl-N-octadecyl-1,3,5-triazin-2-amine?
4,6-dichloro-N-methyl-N-octadecyl-1,3,5-triazin-2-amine has a molecular weight of 431.50 g/mol, XLogP of 7.88, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-methyl-N-octadecyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 3103368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).