1-(3-methoxybutyl)-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione

C16H25N3O6 — CID 89215653

IUPAC1-(3-methoxybutyl)-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCOC(C)CCn1c(=O)n(CCC2CO2)c(=O)n(CCC2CO2)c1=O
InChIInChI=1S/C16H25N3O6/c1-11(23-2)3-6-17-14(20)18(7-4-12-9-24-12)16(22)19(15(17)21)8-5-13-10-25-13/h11-13H,3-10H2,1-2H3
InChIKeyNPHABKQIXYFEOW-UHFFFAOYSA-N
MW355.39 g/mol
LogP-0.83
Rot. Bonds10

About 1-(3-methoxybutyl)-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione

1-(3-methoxybutyl)-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 89215653) has the molecular formula C16H25N3O6 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1-(3-methoxybutyl)-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-methoxybutyl)-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID89215653
Molecular FormulaC16H25N3O6
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Name1-(3-methoxybutyl)-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCOC(C)CCn1c(=O)n(CCC2CO2)c(=O)n(CCC2CO2)c1=O
InChIInChI=1S/C16H25N3O6/c1-11(23-2)3-6-17-14(20)18(7-4-12-9-24-12)16(22)19(15(17)21)8-5-13-10-25-13/h11-13H,3-10H2,1-2H3
InChIKeyNPHABKQIXYFEOW-UHFFFAOYSA-N
XLogP-0.83
TPSA100.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxybutyl)-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(3-methoxybutyl)-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione (CID 89215653) is 1-(3-methoxybutyl)-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-methoxybutyl)-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(3-methoxybutyl)-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione is COC(C)CCn1c(=O)n(CCC2CO2)c(=O)n(CCC2CO2)c1=O.
What is the InChIKey of 1-(3-methoxybutyl)-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is NPHABKQIXYFEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O6/c1-11(23-2)3-6-17-14(20)18(7-4-12-9-24-12)16(22)19(15(17)21)8-5-13-10-25-13/h11-13H,3-10H2,1-2H3.
What are the key properties of 1-(3-methoxybutyl)-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?
1-(3-methoxybutyl)-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 355.39 g/mol, XLogP of -0.83, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxybutyl)-3,5-bis[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 89215653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).