1-[2-(2,3-dihydroxypropoxy)ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione

C12H21N3O8 — CID 22765546

IUPAC1-[2-(2,3-dihydroxypropoxy)ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCO)c(=O)n(CCOCC(O)CO)c(=O)n1CCO
InChIInChI=1S/C12H21N3O8/c16-4-1-13-10(20)14(2-5-17)12(22)15(11(13)21)3-6-23-8-9(19)7-18/h9,16-19H,1-8H2
InChIKeyQRKCNROMFYFHSZ-UHFFFAOYSA-N
MW335.31 g/mol
LogP-4.47
Rot. Bonds10

About 1-[2-(2,3-dihydroxypropoxy)ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione

1-[2-(2,3-dihydroxypropoxy)ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 22765546) has the molecular formula C12H21N3O8 and a molecular weight of 335.31 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroxypropoxy)ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-(2,3-dihydroxypropoxy)ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID22765546
Molecular FormulaC12H21N3O8
Molecular Weight335.31 g/mol
Exact Mass335.13
IUPAC Name1-[2-(2,3-dihydroxypropoxy)ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCO)c(=O)n(CCOCC(O)CO)c(=O)n1CCO
InChIInChI=1S/C12H21N3O8/c16-4-1-13-10(20)14(2-5-17)12(22)15(11(13)21)3-6-23-8-9(19)7-18/h9,16-19H,1-8H2
InChIKeyQRKCNROMFYFHSZ-UHFFFAOYSA-N
XLogP-4.47
TPSA156.15 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.31
LogP ≤ 5-4.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroxypropoxy)ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[2-(2,3-dihydroxypropoxy)ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione (CID 22765546) is 1-[2-(2,3-dihydroxypropoxy)ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-(2,3-dihydroxypropoxy)ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[2-(2,3-dihydroxypropoxy)ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione is O=c1n(CCO)c(=O)n(CCOCC(O)CO)c(=O)n1CCO.
What is the InChIKey of 1-[2-(2,3-dihydroxypropoxy)ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is QRKCNROMFYFHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O8/c16-4-1-13-10(20)14(2-5-17)12(22)15(11(13)21)3-6-23-8-9(19)7-18/h9,16-19H,1-8H2.
What are the key properties of 1-[2-(2,3-dihydroxypropoxy)ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
1-[2-(2,3-dihydroxypropoxy)ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 335.31 g/mol, XLogP of -4.47, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydroxypropoxy)ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 22765546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).