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

C18H25N3O9 — CID 56836718

IUPAC[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate
SMILESCCC(=O)OCC(Cn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O)OC(=O)CC
InChIInChI=1S/C18H25N3O9/c1-3-14(22)29-10-13(30-15(23)4-2)7-21-17(25)19(5-11-8-27-11)16(24)20(18(21)26)6-12-9-28-12/h11-13H,3-10H2,1-2H3
InChIKeyHZQGEOHETSBTEO-UHFFFAOYSA-N
MW427.41 g/mol
LogP-1.76
Rot. Bonds11

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

[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate (PubChem CID 56836718) has the molecular formula C18H25N3O9 and a molecular weight of 427.41 g/mol. Its IUPAC name is [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate.

Molecular Properties

Compound Name[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate
PubChem CID56836718
Molecular FormulaC18H25N3O9
Molecular Weight427.41 g/mol
Exact Mass427.16
IUPAC Name[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate
SMILESCCC(=O)OCC(Cn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O)OC(=O)CC
InChIInChI=1S/C18H25N3O9/c1-3-14(22)29-10-13(30-15(23)4-2)7-21-17(25)19(5-11-8-27-11)16(24)20(18(21)26)6-12-9-28-12/h11-13H,3-10H2,1-2H3
InChIKeyHZQGEOHETSBTEO-UHFFFAOYSA-N
XLogP-1.76
TPSA143.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.41
LogP ≤ 5-1.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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]-2-propanoyloxypropyl] propanoate?
The IUPAC name of [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate (CID 56836718) is [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate.
What is the SMILES notation for [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate?
The canonical SMILES for [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate is CCC(=O)OCC(Cn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O)OC(=O)CC.
What is the InChIKey of [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate?
The InChIKey is HZQGEOHETSBTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O9/c1-3-14(22)29-10-13(30-15(23)4-2)7-21-17(25)19(5-11-8-27-11)16(24)20(18(21)26)6-12-9-28-12/h11-13H,3-10H2,1-2H3.
What are the key properties of [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate?
[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-propanoyloxypropyl] propanoate has a molecular weight of 427.41 g/mol, XLogP of -1.76, 11 rotatable bonds, 0 hydrogen bond donors, and 12 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]-2-propanoyloxypropyl] propanoate is sourced from PubChem (CID 56836718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).