1,3,5-trihexyl-1,3,5-triazinane

C21H45N3 — CID 3086549

IUPAC1,3,5-trihexyl-1,3,5-triazinane
SMILESCCCCCCN1CN(CCCCCC)CN(CCCCCC)C1
InChIInChI=1S/C21H45N3/c1-4-7-10-13-16-22-19-23(17-14-11-8-5-2)21-24(20-22)18-15-12-9-6-3/h4-21H2,1-3H3
InChIKeyFRDZMGZUEIFKEQ-UHFFFAOYSA-N
MW339.61 g/mol
LogP5.52
Rot. Bonds15

About 1,3,5-trihexyl-1,3,5-triazinane

1,3,5-trihexyl-1,3,5-triazinane (PubChem CID 3086549) has the molecular formula C21H45N3 and a molecular weight of 339.61 g/mol. Its IUPAC name is 1,3,5-trihexyl-1,3,5-triazinane.

Molecular Properties

Compound Name1,3,5-trihexyl-1,3,5-triazinane
PubChem CID3086549
Molecular FormulaC21H45N3
Molecular Weight339.61 g/mol
Exact Mass339.36
IUPAC Name1,3,5-trihexyl-1,3,5-triazinane
SMILESCCCCCCN1CN(CCCCCC)CN(CCCCCC)C1
InChIInChI=1S/C21H45N3/c1-4-7-10-13-16-22-19-23(17-14-11-8-5-2)21-24(20-22)18-15-12-9-6-3/h4-21H2,1-3H3
InChIKeyFRDZMGZUEIFKEQ-UHFFFAOYSA-N
XLogP5.52
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.61
LogP ≤ 55.52
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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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trihexyl-1,3,5-triazinane?
The IUPAC name of 1,3,5-trihexyl-1,3,5-triazinane (CID 3086549) is 1,3,5-trihexyl-1,3,5-triazinane.
What is the SMILES notation for 1,3,5-trihexyl-1,3,5-triazinane?
The canonical SMILES for 1,3,5-trihexyl-1,3,5-triazinane is CCCCCCN1CN(CCCCCC)CN(CCCCCC)C1.
What is the InChIKey of 1,3,5-trihexyl-1,3,5-triazinane?
The InChIKey is FRDZMGZUEIFKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N3/c1-4-7-10-13-16-22-19-23(17-14-11-8-5-2)21-24(20-22)18-15-12-9-6-3/h4-21H2,1-3H3.
What are the key properties of 1,3,5-trihexyl-1,3,5-triazinane?
1,3,5-trihexyl-1,3,5-triazinane has a molecular weight of 339.61 g/mol, XLogP of 5.52, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trihexyl-1,3,5-triazinane is sourced from PubChem (CID 3086549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).