1-ethyl-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione;1-(2-hydroxyethyl)-3-(3-methylbutyl)-5-(2-methylpropyl)-1,3,5-triazinane-2,4,6-trione

C23H40N6O9 — CID 143274626

IUPAC1-ethyl-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione;1-(2-hydroxyethyl)-3-(3-methylbutyl)-5-(2-methylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(C)CCn1c(=O)n(CCO)c(=O)n(CC(C)C)c1=O.CCn1c(=O)n(CCO)c(=O)n(CCO)c1=O
InChIInChI=1S/C14H25N3O4.C9H15N3O5/c1-10(2)5-6-15-12(19)16(7-8-18)14(21)17(13(15)20)9-11(3)4;1-2-10-7(15)11(3-5-13)9(17)12(4-6-14)8(10)16/h10-11,18H,5-9H2,1-4H3;13-14H,2-6H2,1H3
InChIKeyFQYBESAKJKJSBF-UHFFFAOYSA-N
MW544.61 g/mol
LogP-2.96
Rot. Bonds12

About 1-ethyl-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione;1-(2-hydroxyethyl)-3-(3-methylbutyl)-5-(2-methylpropyl)-1,3,5-triazinane-2,4,6-trione

1-ethyl-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione;1-(2-hydroxyethyl)-3-(3-methylbutyl)-5-(2-methylpropyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 143274626) has the molecular formula C23H40N6O9 and a molecular weight of 544.61 g/mol. Its IUPAC name is 1-ethyl-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione;1-(2-hydroxyethyl)-3-(3-methylbutyl)-5-(2-methylpropyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-ethyl-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione;1-(2-hydroxyethyl)-3-(3-methylbutyl)-5-(2-methylpropyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID143274626
Molecular FormulaC23H40N6O9
Molecular Weight544.61 g/mol
Exact Mass544.29
IUPAC Name1-ethyl-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione;1-(2-hydroxyethyl)-3-(3-methylbutyl)-5-(2-methylpropyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(C)CCn1c(=O)n(CCO)c(=O)n(CC(C)C)c1=O.CCn1c(=O)n(CCO)c(=O)n(CCO)c1=O
InChIInChI=1S/C14H25N3O4.C9H15N3O5/c1-10(2)5-6-15-12(19)16(7-8-18)14(21)17(13(15)20)9-11(3)4;1-2-10-7(15)11(3-5-13)9(17)12(4-6-14)8(10)16/h10-11,18H,5-9H2,1-4H3;13-14H,2-6H2,1H3
InChIKeyFQYBESAKJKJSBF-UHFFFAOYSA-N
XLogP-2.96
TPSA192.69 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 5-2.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 1-ethyl-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione;1-(2-hydroxyethyl)-3-(3-methylbutyl)-5-(2-methylpropyl)-1,3,5-triazinane-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione;1-(2-hydroxyethyl)-3-(3-methylbutyl)-5-(2-methylpropyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-ethyl-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione;1-(2-hydroxyethyl)-3-(3-methylbutyl)-5-(2-methylpropyl)-1,3,5-triazinane-2,4,6-trione (CID 143274626) is 1-ethyl-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione;1-(2-hydroxyethyl)-3-(3-methylbutyl)-5-(2-methylpropyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-ethyl-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione;1-(2-hydroxyethyl)-3-(3-methylbutyl)-5-(2-methylpropyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-ethyl-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione;1-(2-hydroxyethyl)-3-(3-methylbutyl)-5-(2-methylpropyl)-1,3,5-triazinane-2,4,6-trione is CC(C)CCn1c(=O)n(CCO)c(=O)n(CC(C)C)c1=O.CCn1c(=O)n(CCO)c(=O)n(CCO)c1=O.
What is the InChIKey of 1-ethyl-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione;1-(2-hydroxyethyl)-3-(3-methylbutyl)-5-(2-methylpropyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is FQYBESAKJKJSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4.C9H15N3O5/c1-10(2)5-6-15-12(19)16(7-8-18)14(21)17(13(15)20)9-11(3)4;1-2-10-7(15)11(3-5-13)9(17)12(4-6-14)8(10)16/h10-11,18H,5-9H2,1-4H3;13-14H,2-6H2,1H3.
What are the key properties of 1-ethyl-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione;1-(2-hydroxyethyl)-3-(3-methylbutyl)-5-(2-methylpropyl)-1,3,5-triazinane-2,4,6-trione?
1-ethyl-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione;1-(2-hydroxyethyl)-3-(3-methylbutyl)-5-(2-methylpropyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 544.61 g/mol, XLogP of -2.96, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione;1-(2-hydroxyethyl)-3-(3-methylbutyl)-5-(2-methylpropyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 143274626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).