1,3,5-tris(3-methoxybutyl)-1,3,5-triazinane-2,4,6-trione

C18H33N3O6 — CID 174996979

IUPAC1,3,5-tris(3-methoxybutyl)-1,3,5-triazinane-2,4,6-trione
SMILESCOC(C)CCn1c(=O)n(CCC(C)OC)c(=O)n(CCC(C)OC)c1=O
InChIInChI=1S/C18H33N3O6/c1-13(25-4)7-10-19-16(22)20(11-8-14(2)26-5)18(24)21(17(19)23)12-9-15(3)27-6/h13-15H,7-12H2,1-6H3
InChIKeyYNHLTMZKAYYDRQ-UHFFFAOYSA-N
MW387.48 g/mol
LogP0.45
Rot. Bonds12

About 1,3,5-tris(3-methoxybutyl)-1,3,5-triazinane-2,4,6-trione

1,3,5-tris(3-methoxybutyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 174996979) has the molecular formula C18H33N3O6 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1,3,5-tris(3-methoxybutyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(3-methoxybutyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID174996979
Molecular FormulaC18H33N3O6
Molecular Weight387.48 g/mol
Exact Mass387.24
IUPAC Name1,3,5-tris(3-methoxybutyl)-1,3,5-triazinane-2,4,6-trione
SMILESCOC(C)CCn1c(=O)n(CCC(C)OC)c(=O)n(CCC(C)OC)c1=O
InChIInChI=1S/C18H33N3O6/c1-13(25-4)7-10-19-16(22)20(11-8-14(2)26-5)18(24)21(17(19)23)12-9-15(3)27-6/h13-15H,7-12H2,1-6H3
InChIKeyYNHLTMZKAYYDRQ-UHFFFAOYSA-N
XLogP0.45
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(3-methoxybutyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(3-methoxybutyl)-1,3,5-triazinane-2,4,6-trione (CID 174996979) is 1,3,5-tris(3-methoxybutyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(3-methoxybutyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(3-methoxybutyl)-1,3,5-triazinane-2,4,6-trione is COC(C)CCn1c(=O)n(CCC(C)OC)c(=O)n(CCC(C)OC)c1=O.
What is the InChIKey of 1,3,5-tris(3-methoxybutyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is YNHLTMZKAYYDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O6/c1-13(25-4)7-10-19-16(22)20(11-8-14(2)26-5)18(24)21(17(19)23)12-9-15(3)27-6/h13-15H,7-12H2,1-6H3.
What are the key properties of 1,3,5-tris(3-methoxybutyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(3-methoxybutyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 387.48 g/mol, XLogP of 0.45, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(3-methoxybutyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 174996979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).