1-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-methylbutyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione

C21H34N6O11 — CID 159801377

IUPAC1-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-methylbutyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(C)(CCn1c(=O)n(CCO)c(=O)n(CCO)c1=O)OCCn1c(=O)n(CCO)c(=O)n(CCO)c1=O
InChIInChI=1S/C21H34N6O11/c1-21(2,3-4-22-15(32)23(5-10-28)17(34)24(6-11-29)16(22)33)38-14-9-27-19(36)25(7-12-30)18(35)26(8-13-31)20(27)37/h28-31H,3-14H2,1-2H3
InChIKeyNJVJNIGLLQKRNU-UHFFFAOYSA-N
MW546.53 g/mol
LogP-5.49
Rot. Bonds15

About 1-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-methylbutyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione

1-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-methylbutyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 159801377) has the molecular formula C21H34N6O11 and a molecular weight of 546.53 g/mol. Its IUPAC name is 1-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-methylbutyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-methylbutyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID159801377
Molecular FormulaC21H34N6O11
Molecular Weight546.53 g/mol
Exact Mass546.23
IUPAC Name1-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-methylbutyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(C)(CCn1c(=O)n(CCO)c(=O)n(CCO)c1=O)OCCn1c(=O)n(CCO)c(=O)n(CCO)c1=O
InChIInChI=1S/C21H34N6O11/c1-21(2,3-4-22-15(32)23(5-10-28)17(34)24(6-11-29)16(22)33)38-14-9-27-19(36)25(7-12-30)18(35)26(8-13-31)20(27)37/h28-31H,3-14H2,1-2H3
InChIKeyNJVJNIGLLQKRNU-UHFFFAOYSA-N
XLogP-5.49
TPSA222.15 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 5-5.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 1-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-methylbutyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-methylbutyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-methylbutyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione (CID 159801377) is 1-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-methylbutyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-methylbutyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-methylbutyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione is CC(C)(CCn1c(=O)n(CCO)c(=O)n(CCO)c1=O)OCCn1c(=O)n(CCO)c(=O)n(CCO)c1=O.
What is the InChIKey of 1-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-methylbutyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is NJVJNIGLLQKRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O11/c1-21(2,3-4-22-15(32)23(5-10-28)17(34)24(6-11-29)16(22)33)38-14-9-27-19(36)25(7-12-30)18(35)26(8-13-31)20(27)37/h28-31H,3-14H2,1-2H3.
What are the key properties of 1-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-methylbutyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
1-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-methylbutyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 546.53 g/mol, XLogP of -5.49, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-methylbutyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 159801377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).