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

C16H27N3O6 — CID 138624884

IUPAC1,3-bis(4-methoxybutyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCOCCCCn1c(=O)n(CCCCOC)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C16H27N3O6/c1-23-9-5-3-7-17-14(20)18(8-4-6-10-24-2)16(22)19(15(17)21)11-13-12-25-13/h13H,3-12H2,1-2H3
InChIKeyUVAMBTMIFLCUNY-UHFFFAOYSA-N
MW357.41 g/mol
LogP-0.58
Rot. Bonds12

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

1,3-bis(4-methoxybutyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 138624884) has the molecular formula C16H27N3O6 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1,3-bis(4-methoxybutyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(4-methoxybutyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID138624884
Molecular FormulaC16H27N3O6
Molecular Weight357.41 g/mol
Exact Mass357.19
IUPAC Name1,3-bis(4-methoxybutyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCOCCCCn1c(=O)n(CCCCOC)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C16H27N3O6/c1-23-9-5-3-7-17-14(20)18(8-4-6-10-24-2)16(22)19(15(17)21)11-13-12-25-13/h13H,3-12H2,1-2H3
InChIKeyUVAMBTMIFLCUNY-UHFFFAOYSA-N
XLogP-0.58
TPSA96.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Triglycidyl isocyanurate
CID 17142
Teroxirone
CID 6917771
beta-Triglycidyl isocyanurate, (+)-
CID 198383
Triglycidyl isocyanurate, (S,S,S)-
CID 11197252
1-Methyl-3,5-bis((oxiran-2-yl)methyl)-1,3,5-triazinane-2,4,6-trione
CID 22922743
Triglycidyl isocyanurate, (R,S,S)-
CID 23725045
1,3,5-Tris[(3-methyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 13186939
1,3,5-Tris[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
CID 13590230
1,3,5-Tris[1-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
CID 17762835
1-Ethyl-3-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 19347708
1-(Oxiran-2-ylmethyl)-3-propyl-1,3,5-triazinane-2,4,6-trione
CID 19347712
1,3,5-Tris[(3-ethyloxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 20507543

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methoxybutyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(4-methoxybutyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 138624884) is 1,3-bis(4-methoxybutyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(4-methoxybutyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(4-methoxybutyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is COCCCCn1c(=O)n(CCCCOC)c(=O)n(CC2CO2)c1=O.
What is the InChIKey of 1,3-bis(4-methoxybutyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is UVAMBTMIFLCUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O6/c1-23-9-5-3-7-17-14(20)18(8-4-6-10-24-2)16(22)19(15(17)21)11-13-12-25-13/h13H,3-12H2,1-2H3.
What are the key properties of 1,3-bis(4-methoxybutyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
1,3-bis(4-methoxybutyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 357.41 g/mol, XLogP of -0.58, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methoxybutyl)-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 138624884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).