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

C14H20N3O7+ — CID 22495185

IUPAC1-(2-hydroxyethyl)-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione
SMILESO=C1N(CC2CO2)C(=O)[N+](CCO)(CC2CO2)C(=O)N1CC1CO1
InChIInChI=1S/C14H20N3O7/c18-2-1-17(5-11-8-24-11)13(20)15(3-9-6-22-9)12(19)16(14(17)21)4-10-7-23-10/h9-11,18H,1-8H2/q+1
InChIKeyAJYBOCLPRFZSQK-UHFFFAOYSA-N
MW342.33 g/mol
LogP-1.03
Rot. Bonds8

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

1-(2-hydroxyethyl)-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione (PubChem CID 22495185) has the molecular formula C14H20N3O7+ and a molecular weight of 342.33 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione
PubChem CID22495185
Molecular FormulaC14H20N3O7+
Molecular Weight342.33 g/mol
Exact Mass342.13
IUPAC Name1-(2-hydroxyethyl)-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione
SMILESO=C1N(CC2CO2)C(=O)[N+](CCO)(CC2CO2)C(=O)N1CC1CO1
InChIInChI=1S/C14H20N3O7/c18-2-1-17(5-11-8-24-11)13(20)15(3-9-6-22-9)12(19)16(14(17)21)4-10-7-23-10/h9-11,18H,1-8H2/q+1
InChIKeyAJYBOCLPRFZSQK-UHFFFAOYSA-N
XLogP-1.03
TPSA115.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-hydroxyethyl)-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione?
The IUPAC name of 1-(2-hydroxyethyl)-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione (CID 22495185) is 1-(2-hydroxyethyl)-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione.
What is the SMILES notation for 1-(2-hydroxyethyl)-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione?
The canonical SMILES for 1-(2-hydroxyethyl)-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione is O=C1N(CC2CO2)C(=O)[N+](CCO)(CC2CO2)C(=O)N1CC1CO1.
What is the InChIKey of 1-(2-hydroxyethyl)-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione?
The InChIKey is AJYBOCLPRFZSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N3O7/c18-2-1-17(5-11-8-24-11)13(20)15(3-9-6-22-9)12(19)16(14(17)21)4-10-7-23-10/h9-11,18H,1-8H2/q+1.
What are the key properties of 1-(2-hydroxyethyl)-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione?
1-(2-hydroxyethyl)-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione has a molecular weight of 342.33 g/mol, XLogP of -1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione is sourced from PubChem (CID 22495185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).