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

C14H21N3O7 — CID 118584200

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

1-(3-ethoxy-2-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 118584200) has the molecular formula C14H21N3O7 and a molecular weight of 343.34 g/mol. Its IUPAC name is 1-(3-ethoxy-2-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(3-ethoxy-2-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 118584200
• Molecular Formula: C14H21N3O7
• Molecular Weight: 343.34 g/mol
• Exact Mass: 343.14
• IUPAC Name: 1-(3-ethoxy-2-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
• SMILES: CCOCC(O)Cn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
• InChI: InChI=1S/C14H21N3O7/c1-2-22-6-9(18)3-15-12(19)16(4-10-7-23-10)14(21)17(13(15)20)5-11-8-24-11/h9-11,18H,2-8H2,1H3
• InChIKey: UQRXKPJGLOJEKO-UHFFFAOYSA-N
• XLogP: -2.63
• TPSA: 120.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.34
LogP ≤ 5	-2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(3-ethoxy-2-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 118584200) is 1-(3-ethoxy-2-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

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

The canonical SMILES for 1-(3-ethoxy-2-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is CCOCC(O)Cn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O.

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

The InChIKey is UQRXKPJGLOJEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O7/c1-2-22-6-9(18)3-15-12(19)16(4-10-7-23-10)14(21)17(13(15)20)5-11-8-24-11/h9-11,18H,2-8H2,1H3.

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

1-(3-ethoxy-2-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 343.34 g/mol, XLogP of -2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxy-2-hydroxypropyl)-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 118584200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).