1-ethyl-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione

C14H20N3O6+ — CID 54338701

IUPAC1-ethyl-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione
SMILESCC[N+]1(CC2CO2)C(=O)N(CC2CO2)C(=O)N(CC2CO2)C1=O
InChIInChI=1S/C14H20N3O6/c1-2-17(5-11-8-23-11)13(19)15(3-9-6-21-9)12(18)16(14(17)20)4-10-7-22-10/h9-11H,2-8H2,1H3/q+1
InChIKeyHOFOOLNAVGRQIS-UHFFFAOYSA-N
MW326.33 g/mol
LogP-0.00
Rot. Bonds7

About 1-ethyl-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione

1-ethyl-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione (PubChem CID 54338701) has the molecular formula C14H20N3O6+ and a molecular weight of 326.33 g/mol. Its IUPAC name is 1-ethyl-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione.

Molecular Properties

Compound Name1-ethyl-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione
PubChem CID54338701
Molecular FormulaC14H20N3O6+
Molecular Weight326.33 g/mol
Exact Mass326.13
IUPAC Name1-ethyl-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione
SMILESCC[N+]1(CC2CO2)C(=O)N(CC2CO2)C(=O)N(CC2CO2)C1=O
InChIInChI=1S/C14H20N3O6/c1-2-17(5-11-8-23-11)13(19)15(3-9-6-21-9)12(18)16(14(17)20)4-10-7-22-10/h9-11H,2-8H2,1H3/q+1
InChIKeyHOFOOLNAVGRQIS-UHFFFAOYSA-N
XLogP-0.00
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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-ethyl-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione?
The IUPAC name of 1-ethyl-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione (CID 54338701) is 1-ethyl-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione.
What is the SMILES notation for 1-ethyl-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione?
The canonical SMILES for 1-ethyl-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione is CC[N+]1(CC2CO2)C(=O)N(CC2CO2)C(=O)N(CC2CO2)C1=O.
What is the InChIKey of 1-ethyl-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione?
The InChIKey is HOFOOLNAVGRQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N3O6/c1-2-17(5-11-8-23-11)13(19)15(3-9-6-21-9)12(18)16(14(17)20)4-10-7-22-10/h9-11H,2-8H2,1H3/q+1.
What are the key properties of 1-ethyl-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione?
1-ethyl-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione has a molecular weight of 326.33 g/mol, XLogP of -0.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione is sourced from PubChem (CID 54338701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).