1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;ethane

C17H31N3O5 — CID 144619211

IUPAC1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;ethane
SMILESCC.CC.CCCCn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C13H19N3O5.2C2H6/c1-2-3-4-14-11(17)15(5-9-7-20-9)13(19)16(12(14)18)6-10-8-21-10;2*1-2/h9-10H,2-8H2,1H3;2*1-2H3
InChIKeyYOWJRTCTHMYDLU-UHFFFAOYSA-N
MW357.45 g/mol
LogP0.82
Rot. Bonds7

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

1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;ethane (PubChem CID 144619211) has the molecular formula C17H31N3O5 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;ethane.

Molecular Properties

Compound Name1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;ethane
PubChem CID144619211
Molecular FormulaC17H31N3O5
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC Name1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;ethane
SMILESCC.CC.CCCCn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C13H19N3O5.2C2H6/c1-2-3-4-14-11(17)15(5-9-7-20-9)13(19)16(12(14)18)6-10-8-21-10;2*1-2/h9-10H,2-8H2,1H3;2*1-2H3
InChIKeyYOWJRTCTHMYDLU-UHFFFAOYSA-N
XLogP0.82
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Triglycidyl isocyanurate
CID 17142
Teroxirone
CID 6917771
beta-Triglycidyl isocyanurate, (+)-
CID 198383
N,N',N''-tris(2-methyl-2,3-epoxypropyl)-perhydro-2,4,6-oxo-1,3,5-triazine
CID 11267771
Triglycidyl isocyanurate, (S,S,S)-
CID 11197252
1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 155289327
1-[(2R)-2-hydroxypropyl]-3-[[(2R)-oxiran-2-yl]methyl]-5-[[(2S)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 155289328
1-Methyl-3,5-bis((oxiran-2-yl)methyl)-1,3,5-triazinane-2,4,6-trione
CID 22922743
Triglycidyl isocyanurate, (R,S,S)-
CID 23725045
1,3-Bis(oxiran-2-ylmethyl)-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione;methane
CID 158376177
1,3-Bis(oxiran-2-ylmethyl)-5-(2,2,3,3-tetrafluoropentyl)-1,3,5-triazinane-2,4,6-trione
CID 160421644
1,3-Bis(oxiran-2-ylmethyl)-5-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3-hexafluorobutoxy)propyl]-1,3,5-triazinane-2,4,6-trione
CID 158376178

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;ethane?
The IUPAC name of 1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;ethane (CID 144619211) is 1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;ethane.
What is the SMILES notation for 1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;ethane?
The canonical SMILES for 1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;ethane is CC.CC.CCCCn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O.
What is the InChIKey of 1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;ethane?
The InChIKey is YOWJRTCTHMYDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5.2C2H6/c1-2-3-4-14-11(17)15(5-9-7-20-9)13(19)16(12(14)18)6-10-8-21-10;2*1-2/h9-10H,2-8H2,1H3;2*1-2H3.
What are the key properties of 1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;ethane?
1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;ethane has a molecular weight of 357.45 g/mol, XLogP of 0.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione;ethane is sourced from PubChem (CID 144619211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).