3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl ethaneperoxoate

C14H19N3O8 — CID 22166286

IUPAC3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl ethaneperoxoate
SMILESCC(=O)OOCCCn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C14H19N3O8/c1-9(18)25-24-4-2-3-15-12(19)16(5-10-7-22-10)14(21)17(13(15)20)6-11-8-23-11/h10-11H,2-8H2,1H3
InChIKeyJHMMKZOOSXZDCU-UHFFFAOYSA-N
MW357.32 g/mol
LogP-2.15
Rot. Bonds9

About 3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl ethaneperoxoate

3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl ethaneperoxoate (PubChem CID 22166286) has the molecular formula C14H19N3O8 and a molecular weight of 357.32 g/mol. Its IUPAC name is 3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl ethaneperoxoate.

Molecular Properties

Compound Name3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl ethaneperoxoate
PubChem CID22166286
Molecular FormulaC14H19N3O8
Molecular Weight357.32 g/mol
Exact Mass357.12
IUPAC Name3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl ethaneperoxoate
SMILESCC(=O)OOCCCn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C14H19N3O8/c1-9(18)25-24-4-2-3-15-12(19)16(5-10-7-22-10)14(21)17(13(15)20)6-11-8-23-11/h10-11H,2-8H2,1H3
InChIKeyJHMMKZOOSXZDCU-UHFFFAOYSA-N
XLogP-2.15
TPSA126.59 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.32
LogP ≤ 5-2.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl ethaneperoxoate?
The IUPAC name of 3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl ethaneperoxoate (CID 22166286) is 3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl ethaneperoxoate.
What is the SMILES notation for 3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl ethaneperoxoate?
The canonical SMILES for 3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl ethaneperoxoate is CC(=O)OOCCCn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O.
What is the InChIKey of 3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl ethaneperoxoate?
The InChIKey is JHMMKZOOSXZDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O8/c1-9(18)25-24-4-2-3-15-12(19)16(5-10-7-22-10)14(21)17(13(15)20)6-11-8-23-11/h10-11H,2-8H2,1H3.
What are the key properties of 3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl ethaneperoxoate?
3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl ethaneperoxoate has a molecular weight of 357.32 g/mol, XLogP of -2.15, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl ethaneperoxoate is sourced from PubChem (CID 22166286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).