2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione

C15H29N3O9 — CID 19702614

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCC(CO)(CO)CO.O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO
InChIInChI=1S/C9H15N3O6.C6H14O3/c13-4-1-10-7(16)11(2-5-14)9(18)12(3-6-15)8(10)17;1-2-6(3-7,4-8)5-9/h13-15H,1-6H2;7-9H,2-5H2,1H3
InChIKeyFJXQFMMOWFZHKX-UHFFFAOYSA-N
MW395.41 g/mol
LogP-4.49
Rot. Bonds10

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 19702614) has the molecular formula C15H29N3O9 and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID19702614
Molecular FormulaC15H29N3O9
Molecular Weight395.41 g/mol
Exact Mass395.19
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCC(CO)(CO)CO.O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO
InChIInChI=1S/C9H15N3O6.C6H14O3/c13-4-1-10-7(16)11(2-5-14)9(18)12(3-6-15)8(10)17;1-2-6(3-7,4-8)5-9/h13-15H,1-6H2;7-9H,2-5H2,1H3
InChIKeyFJXQFMMOWFZHKX-UHFFFAOYSA-N
XLogP-4.49
TPSA187.38 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500395.41
LogP ≤ 5-4.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione (CID 19702614) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione is CCC(CO)(CO)CO.O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is FJXQFMMOWFZHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O6.C6H14O3/c13-4-1-10-7(16)11(2-5-14)9(18)12(3-6-15)8(10)17;1-2-6(3-7,4-8)5-9/h13-15H,1-6H2;7-9H,2-5H2,1H3.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 395.41 g/mol, XLogP of -4.49, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 19702614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).