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

C12H23N3O9 — CID 170851769

IUPACpropane-1,1,1-triol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCC(O)(O)O.O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO
InChIInChI=1S/C9H15N3O6.C3H8O3/c13-4-1-10-7(16)11(2-5-14)9(18)12(3-6-15)8(10)17;1-2-3(4,5)6/h13-15H,1-6H2;4-6H,2H2,1H3
InChIKeyGXQQZANXECWJBL-UHFFFAOYSA-N
MW353.33 g/mol
LogP-4.82
Rot. Bonds7

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

propane-1,1,1-triol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 170851769) has the molecular formula C12H23N3O9 and a molecular weight of 353.33 g/mol. Its IUPAC name is propane-1,1,1-triol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Namepropane-1,1,1-triol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID170851769
Molecular FormulaC12H23N3O9
Molecular Weight353.33 g/mol
Exact Mass353.14
IUPAC Namepropane-1,1,1-triol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCC(O)(O)O.O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO
InChIInChI=1S/C9H15N3O6.C3H8O3/c13-4-1-10-7(16)11(2-5-14)9(18)12(3-6-15)8(10)17;1-2-3(4,5)6/h13-15H,1-6H2;4-6H,2H2,1H3
InChIKeyGXQQZANXECWJBL-UHFFFAOYSA-N
XLogP-4.82
TPSA187.38 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500353.33
LogP ≤ 5-4.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze propane-1,1,1-triol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione with MolForge

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Related Compounds

1,3,5-Tris(2-hydroxyethyl) isocyanurate
CID 13286
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(2-hydroxypropyl)-
CID 11120211
3,5-Bis(3-hydroxypropyl)-1-methyl-1,3,5-tri-azine-2,4,6(1h,3h,5h)-trione
CID 12062943
Tris(hydroxy ethyl)isocyanurate
CID 21885027
1-Methyl 3,5-bis-(2-hydroxyethyl) isocyanurate
CID 23550168
5-(2-Hydroxyethyl)-1,3-bis(methoxymethyl)-1,3,5-triazinan-2-one
CID 73893398
1,3,5-Tris(3-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione
CID 13531052
1,3-Diethyl-5-(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 15307684
2-Ethyl-2-(hydroxymethyl)propane-1,3-diol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 19702614
1,3-Bis(hydroxymethyl)-5-(1-hydroxypropan-2-yl)-1,3,5-triazinan-2-one
CID 20359890
1,3,5-Tris(2-hydroxybutyl)-1,3,5-triazinane-2,4,6-trione
CID 20399571
1,3,5-Tris(2,3-dihydroxypropyl)-1,3,5-triazinane-2,4,6-trione
CID 20426869

Frequently Asked Questions

What is the IUPAC name of propane-1,1,1-triol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of propane-1,1,1-triol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione (CID 170851769) is propane-1,1,1-triol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for propane-1,1,1-triol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for propane-1,1,1-triol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione is CCC(O)(O)O.O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO.
What is the InChIKey of propane-1,1,1-triol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is GXQQZANXECWJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O6.C3H8O3/c13-4-1-10-7(16)11(2-5-14)9(18)12(3-6-15)8(10)17;1-2-3(4,5)6/h13-15H,1-6H2;4-6H,2H2,1H3.
What are the key properties of propane-1,1,1-triol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
propane-1,1,1-triol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 353.33 g/mol, XLogP of -4.82, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,1,1-triol;1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 170851769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).