1-hexyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

C15H23N3O5 — CID 172864301

IUPAC1-hexyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C15H23N3O5/c1-2-3-4-5-6-16-13(19)17(7-11-9-22-11)15(21)18(14(16)20)8-12-10-23-12/h11-12H,2-10H2,1H3
InChIKeyZTVLNCKUNABHSV-UHFFFAOYSA-N
MW325.37 g/mol
LogP-0.45
Rot. Bonds9

About 1-hexyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

1-hexyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 172864301) has the molecular formula C15H23N3O5 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1-hexyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-hexyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID172864301
Molecular FormulaC15H23N3O5
Molecular Weight325.37 g/mol
Exact Mass325.16
IUPAC Name1-hexyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C15H23N3O5/c1-2-3-4-5-6-16-13(19)17(7-11-9-22-11)15(21)18(14(16)20)8-12-10-23-12/h11-12H,2-10H2,1H3
InChIKeyZTVLNCKUNABHSV-UHFFFAOYSA-N
XLogP-0.45
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-hexyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 172864301) is 1-hexyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-hexyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-hexyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is CCCCCCn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O.
What is the InChIKey of 1-hexyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is ZTVLNCKUNABHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5/c1-2-3-4-5-6-16-13(19)17(7-11-9-22-11)15(21)18(14(16)20)8-12-10-23-12/h11-12H,2-10H2,1H3.
What are the key properties of 1-hexyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
1-hexyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 325.37 g/mol, XLogP of -0.45, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 172864301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).