1,3,5-trihexyl-1,3,5-triazinane-2,4,6-trione

C21H39N3O3 — CID 14532049

IUPAC1,3,5-trihexyl-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCn1c(=O)n(CCCCCC)c(=O)n(CCCCCC)c1=O
InChIInChI=1S/C21H39N3O3/c1-4-7-10-13-16-22-19(25)23(17-14-11-8-5-2)21(27)24(20(22)26)18-15-12-9-6-3/h4-18H2,1-3H3
InChIKeyXNPPAAQDZUVJLR-UHFFFAOYSA-N
MW381.56 g/mol
LogP3.91
Rot. Bonds15

About 1,3,5-trihexyl-1,3,5-triazinane-2,4,6-trione

1,3,5-trihexyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 14532049) has the molecular formula C21H39N3O3 and a molecular weight of 381.56 g/mol. Its IUPAC name is 1,3,5-trihexyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-trihexyl-1,3,5-triazinane-2,4,6-trione
PubChem CID14532049
Molecular FormulaC21H39N3O3
Molecular Weight381.56 g/mol
Exact Mass381.30
IUPAC Name1,3,5-trihexyl-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCn1c(=O)n(CCCCCC)c(=O)n(CCCCCC)c1=O
InChIInChI=1S/C21H39N3O3/c1-4-7-10-13-16-22-19(25)23(17-14-11-8-5-2)21(27)24(20(22)26)18-15-12-9-6-3/h4-18H2,1-3H3
InChIKeyXNPPAAQDZUVJLR-UHFFFAOYSA-N
XLogP3.91
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-2,4,6-trione?
The IUPAC name of 1,3,5-trihexyl-1,3,5-triazinane-2,4,6-trione (CID 14532049) is 1,3,5-trihexyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-trihexyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-trihexyl-1,3,5-triazinane-2,4,6-trione is CCCCCCn1c(=O)n(CCCCCC)c(=O)n(CCCCCC)c1=O.
What is the InChIKey of 1,3,5-trihexyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is XNPPAAQDZUVJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O3/c1-4-7-10-13-16-22-19(25)23(17-14-11-8-5-2)21(27)24(20(22)26)18-15-12-9-6-3/h4-18H2,1-3H3.
What are the key properties of 1,3,5-trihexyl-1,3,5-triazinane-2,4,6-trione?
1,3,5-trihexyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 381.56 g/mol, XLogP of 3.91, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trihexyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 14532049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).