2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate

C14H24N4O9 — CID 59245440

IUPAC2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate
SMILESO=C(OCCn1c(=O)n(CCO)c(=O)n(CCO)c1=O)N(CCO)CCO
InChIInChI=1S/C14H24N4O9/c19-6-1-15(2-7-20)14(26)27-10-5-18-12(24)16(3-8-21)11(23)17(4-9-22)13(18)25/h19-22H,1-10H2
InChIKeyICRNCFOUKMSRNQ-UHFFFAOYSA-N
MW392.37 g/mol
LogP-4.42
Rot. Bonds11

About 2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate

2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate (PubChem CID 59245440) has the molecular formula C14H24N4O9 and a molecular weight of 392.37 g/mol. Its IUPAC name is 2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate
PubChem CID59245440
Molecular FormulaC14H24N4O9
Molecular Weight392.37 g/mol
Exact Mass392.15
IUPAC Name2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate
SMILESO=C(OCCn1c(=O)n(CCO)c(=O)n(CCO)c1=O)N(CCO)CCO
InChIInChI=1S/C14H24N4O9/c19-6-1-15(2-7-20)14(26)27-10-5-18-12(24)16(3-8-21)11(23)17(4-9-22)13(18)25/h19-22H,1-10H2
InChIKeyICRNCFOUKMSRNQ-UHFFFAOYSA-N
XLogP-4.42
TPSA176.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.37
LogP ≤ 5-4.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate?
The IUPAC name of 2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate (CID 59245440) is 2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate.
What is the SMILES notation for 2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate?
The canonical SMILES for 2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate is O=C(OCCn1c(=O)n(CCO)c(=O)n(CCO)c1=O)N(CCO)CCO.
What is the InChIKey of 2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate?
The InChIKey is ICRNCFOUKMSRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O9/c19-6-1-15(2-7-20)14(26)27-10-5-18-12(24)16(3-8-21)11(23)17(4-9-22)13(18)25/h19-22H,1-10H2.
What are the key properties of 2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate?
2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate has a molecular weight of 392.37 g/mol, XLogP of -4.42, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-bis(2-hydroxyethyl)carbamate is sourced from PubChem (CID 59245440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).