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

C15H20N3O7+ — CID 23053569

IUPAC1,1,3,5-tetrakis(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione
SMILESO=C1N(CC2CO2)C(=O)[N+](CC2CO2)(CC2CO2)C(=O)N1CC1CO1
InChIInChI=1S/C15H20N3O7/c19-13-16(1-9-5-22-9)14(20)18(3-11-7-24-11,4-12-8-25-12)15(21)17(13)2-10-6-23-10/h9-12H,1-8H2/q+1
InChIKeyHOYXKPDZHCXLIG-UHFFFAOYSA-N
MW354.34 g/mol
LogP-0.62
Rot. Bonds8

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

1,1,3,5-tetrakis(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione (PubChem CID 23053569) has the molecular formula C15H20N3O7+ and a molecular weight of 354.34 g/mol. Its IUPAC name is 1,1,3,5-tetrakis(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione.

Molecular Properties

Compound Name1,1,3,5-tetrakis(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione
PubChem CID23053569
Molecular FormulaC15H20N3O7+
Molecular Weight354.34 g/mol
Exact Mass354.13
IUPAC Name1,1,3,5-tetrakis(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione
SMILESO=C1N(CC2CO2)C(=O)[N+](CC2CO2)(CC2CO2)C(=O)N1CC1CO1
InChIInChI=1S/C15H20N3O7/c19-13-16(1-9-5-22-9)14(20)18(3-11-7-24-11,4-12-8-25-12)15(21)17(13)2-10-6-23-10/h9-12H,1-8H2/q+1
InChIKeyHOYXKPDZHCXLIG-UHFFFAOYSA-N
XLogP-0.62
TPSA107.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
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 1,1,3,5-tetrakis(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione?
The IUPAC name of 1,1,3,5-tetrakis(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione (CID 23053569) is 1,1,3,5-tetrakis(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione.
What is the SMILES notation for 1,1,3,5-tetrakis(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione?
The canonical SMILES for 1,1,3,5-tetrakis(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione is O=C1N(CC2CO2)C(=O)[N+](CC2CO2)(CC2CO2)C(=O)N1CC1CO1.
What is the InChIKey of 1,1,3,5-tetrakis(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione?
The InChIKey is HOYXKPDZHCXLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N3O7/c19-13-16(1-9-5-22-9)14(20)18(3-11-7-24-11,4-12-8-25-12)15(21)17(13)2-10-6-23-10/h9-12H,1-8H2/q+1.
What are the key properties of 1,1,3,5-tetrakis(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione?
1,1,3,5-tetrakis(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione has a molecular weight of 354.34 g/mol, XLogP of -0.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,5-tetrakis(oxiran-2-ylmethyl)-1,3,5-triazinan-1-ium-2,4,6-trione is sourced from PubChem (CID 23053569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).