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

C14H23N3O8 — CID 138624890

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

1,3-bis(ethoxymethoxymethyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 138624890) has the molecular formula C14H23N3O8 and a molecular weight of 361.35 g/mol. Its IUPAC name is 1,3-bis(ethoxymethoxymethyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1,3-bis(ethoxymethoxymethyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 138624890
• Molecular Formula: C14H23N3O8
• Molecular Weight: 361.35 g/mol
• Exact Mass: 361.15
• IUPAC Name: 1,3-bis(ethoxymethoxymethyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
• SMILES: CCOCOCn1c(=O)n(COCOCC)c(=O)n(CC2CO2)c1=O
• InChI: InChI=1S/C14H23N3O8/c1-3-21-9-23-7-16-12(18)15(5-11-6-25-11)13(19)17(14(16)20)8-24-10-22-4-2/h11H,3-10H2,1-2H3
• InChIKey: SOMAQOGNZMSFGA-UHFFFAOYSA-N
• XLogP: -1.49
• TPSA: 115.45 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.35
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(ethoxymethoxymethyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?

The IUPAC name of 1,3-bis(ethoxymethoxymethyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 138624890) is 1,3-bis(ethoxymethoxymethyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

What is the SMILES notation for 1,3-bis(ethoxymethoxymethyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?

The canonical SMILES for 1,3-bis(ethoxymethoxymethyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is CCOCOCn1c(=O)n(COCOCC)c(=O)n(CC2CO2)c1=O.

What is the InChIKey of 1,3-bis(ethoxymethoxymethyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?

The InChIKey is SOMAQOGNZMSFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O8/c1-3-21-9-23-7-16-12(18)15(5-11-6-25-11)13(19)17(14(16)20)8-24-10-22-4-2/h11H,3-10H2,1-2H3.

What are the key properties of 1,3-bis(ethoxymethoxymethyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?

1,3-bis(ethoxymethoxymethyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 361.35 g/mol, XLogP of -1.49, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(ethoxymethoxymethyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 138624890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).