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

C20H32N6O11 — CID 147267996

IUPAC1-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]butyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(CCn1c(=O)n(CCO)c(=O)n(CCO)c1=O)OCCn1c(=O)n(CCO)c(=O)n(CCO)c1=O
InChIInChI=1S/C20H32N6O11/c1-14(2-3-21-15(31)22(4-9-27)17(33)23(5-10-28)16(21)32)37-13-8-26-19(35)24(6-11-29)18(34)25(7-12-30)20(26)36/h14,27-30H,2-13H2,1H3
InChIKeyCPWDAVJHFVHJDF-UHFFFAOYSA-N
MW532.51 g/mol
LogP-5.88
Rot. Bonds15

About 1-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]butyl]-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]butyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 147267996) has the molecular formula C20H32N6O11 and a molecular weight of 532.51 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]butyl]-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]butyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID147267996
Molecular FormulaC20H32N6O11
Molecular Weight532.51 g/mol
Exact Mass532.21
IUPAC Name1-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]butyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCC(CCn1c(=O)n(CCO)c(=O)n(CCO)c1=O)OCCn1c(=O)n(CCO)c(=O)n(CCO)c1=O
InChIInChI=1S/C20H32N6O11/c1-14(2-3-21-15(31)22(4-9-27)17(33)23(5-10-28)16(21)32)37-13-8-26-19(35)24(6-11-29)18(34)25(7-12-30)20(26)36/h14,27-30H,2-13H2,1H3
InChIKeyCPWDAVJHFVHJDF-UHFFFAOYSA-N
XLogP-5.88
TPSA222.15 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.51
LogP ≤ 5-5.88
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]butyl]-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]butyl]-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]butyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione (CID 147267996) is 1-[3-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]butyl]-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]butyl]-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]butyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione is CC(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]butyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is CPWDAVJHFVHJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O11/c1-14(2-3-21-15(31)22(4-9-27)17(33)23(5-10-28)16(21)32)37-13-8-26-19(35)24(6-11-29)18(34)25(7-12-30)20(26)36/h14,27-30H,2-13H2,1H3.
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]butyl]-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]butyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 532.51 g/mol, XLogP of -5.88, 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]butyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 147267996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).