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

C18H33N3O6 — CID 163733491

IUPAC1,3,5-tris(2-hydroxy-2-methylbutyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCC(C)(O)Cn1c(=O)n(CC(C)(O)CC)c(=O)n(CC(C)(O)CC)c1=O
InChIInChI=1S/C18H33N3O6/c1-7-16(4,25)10-19-13(22)20(11-17(5,26)8-2)15(24)21(14(19)23)12-18(6,27)9-3/h25-27H,7-12H2,1-6H3
InChIKeyLBPXYYDBOKCLIQ-UHFFFAOYSA-N
MW387.48 g/mol
LogP-0.35
Rot. Bonds9

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

1,3,5-tris(2-hydroxy-2-methylbutyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 163733491) has the molecular formula C18H33N3O6 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1,3,5-tris(2-hydroxy-2-methylbutyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(2-hydroxy-2-methylbutyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID163733491
Molecular FormulaC18H33N3O6
Molecular Weight387.48 g/mol
Exact Mass387.24
IUPAC Name1,3,5-tris(2-hydroxy-2-methylbutyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCC(C)(O)Cn1c(=O)n(CC(C)(O)CC)c(=O)n(CC(C)(O)CC)c1=O
InChIInChI=1S/C18H33N3O6/c1-7-16(4,25)10-19-13(22)20(11-17(5,26)8-2)15(24)21(14(19)23)12-18(6,27)9-3/h25-27H,7-12H2,1-6H3
InChIKeyLBPXYYDBOKCLIQ-UHFFFAOYSA-N
XLogP-0.35
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(2-hydroxy-2-methylbutyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(2-hydroxy-2-methylbutyl)-1,3,5-triazinane-2,4,6-trione (CID 163733491) is 1,3,5-tris(2-hydroxy-2-methylbutyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(2-hydroxy-2-methylbutyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(2-hydroxy-2-methylbutyl)-1,3,5-triazinane-2,4,6-trione is CCC(C)(O)Cn1c(=O)n(CC(C)(O)CC)c(=O)n(CC(C)(O)CC)c1=O.
What is the InChIKey of 1,3,5-tris(2-hydroxy-2-methylbutyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is LBPXYYDBOKCLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O6/c1-7-16(4,25)10-19-13(22)20(11-17(5,26)8-2)15(24)21(14(19)23)12-18(6,27)9-3/h25-27H,7-12H2,1-6H3.
What are the key properties of 1,3,5-tris(2-hydroxy-2-methylbutyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(2-hydroxy-2-methylbutyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 387.48 g/mol, XLogP of -0.35, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(2-hydroxy-2-methylbutyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 163733491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).