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

C18H28N6O11 — CID 59565886

IUPAC1-[2-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCO)c(=O)n(CCOCCn2c(=O)n(CCO)c(=O)n(CCO)c2=O)c(=O)n1CCO
InChIInChI=1S/C18H28N6O11/c25-7-1-19-13(29)20(2-8-26)16(32)23(15(19)31)5-11-35-12-6-24-17(33)21(3-9-27)14(30)22(4-10-28)18(24)34/h25-28H,1-12H2
InChIKeyMIVSJDQWGHNLQJ-UHFFFAOYSA-N
MW504.45 g/mol
LogP-6.66
Rot. Bonds14

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

1-[2-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 59565886) has the molecular formula C18H28N6O11 and a molecular weight of 504.45 g/mol. Its IUPAC name is 1-[2-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID59565886
Molecular FormulaC18H28N6O11
Molecular Weight504.45 g/mol
Exact Mass504.18
IUPAC Name1-[2-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCO)c(=O)n(CCOCCn2c(=O)n(CCO)c(=O)n(CCO)c2=O)c(=O)n1CCO
InChIInChI=1S/C18H28N6O11/c25-7-1-19-13(29)20(2-8-26)16(32)23(15(19)31)5-11-35-12-6-24-17(33)21(3-9-27)14(30)22(4-10-28)18(24)34/h25-28H,1-12H2
InChIKeyMIVSJDQWGHNLQJ-UHFFFAOYSA-N
XLogP-6.66
TPSA222.15 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.45
LogP ≤ 5-6.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[2-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione (CID 59565886) is 1-[2-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[2-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione is O=c1n(CCO)c(=O)n(CCOCCn2c(=O)n(CCO)c(=O)n(CCO)c2=O)c(=O)n1CCO.
What is the InChIKey of 1-[2-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is MIVSJDQWGHNLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O11/c25-7-1-19-13(29)20(2-8-26)16(32)23(15(19)31)5-11-35-12-6-24-17(33)21(3-9-27)14(30)22(4-10-28)18(24)34/h25-28H,1-12H2.
What are the key properties of 1-[2-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione?
1-[2-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 504.45 g/mol, XLogP of -6.66, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3,5-bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 59565886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).