1,3,5-tris[2-[2-(2-chloroethoxy)ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione

C21H36Cl3N3O9 — CID 164517630

IUPAC1,3,5-tris[2-[2-(2-chloroethoxy)ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCOCCOCCCl)c(=O)n(CCOCCOCCCl)c(=O)n1CCOCCOCCCl
InChIInChI=1S/C21H36Cl3N3O9/c22-1-7-31-13-16-34-10-4-25-19(28)26(5-11-35-17-14-32-8-2-23)21(30)27(20(25)29)6-12-36-18-15-33-9-3-24/h1-18H2
InChIKeyXNDZRCBVCCDSLM-UHFFFAOYSA-N
MW580.89 g/mol
LogP-0.01
Rot. Bonds24

About 1,3,5-tris[2-[2-(2-chloroethoxy)ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione

1,3,5-tris[2-[2-(2-chloroethoxy)ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 164517630) has the molecular formula C21H36Cl3N3O9 and a molecular weight of 580.89 g/mol. Its IUPAC name is 1,3,5-tris[2-[2-(2-chloroethoxy)ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[2-[2-(2-chloroethoxy)ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID164517630
Molecular FormulaC21H36Cl3N3O9
Molecular Weight580.89 g/mol
Exact Mass579.15
IUPAC Name1,3,5-tris[2-[2-(2-chloroethoxy)ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCOCCOCCCl)c(=O)n(CCOCCOCCCl)c(=O)n1CCOCCOCCCl
InChIInChI=1S/C21H36Cl3N3O9/c22-1-7-31-13-16-34-10-4-25-19(28)26(5-11-35-17-14-32-8-2-23)21(30)27(20(25)29)6-12-36-18-15-33-9-3-24/h1-18H2
InChIKeyXNDZRCBVCCDSLM-UHFFFAOYSA-N
XLogP-0.01
TPSA121.38 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.89
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[2-[2-(2-chloroethoxy)ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[2-[2-(2-chloroethoxy)ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione (CID 164517630) is 1,3,5-tris[2-[2-(2-chloroethoxy)ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[2-[2-(2-chloroethoxy)ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[2-[2-(2-chloroethoxy)ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione is O=c1n(CCOCCOCCCl)c(=O)n(CCOCCOCCCl)c(=O)n1CCOCCOCCCl.
What is the InChIKey of 1,3,5-tris[2-[2-(2-chloroethoxy)ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is XNDZRCBVCCDSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36Cl3N3O9/c22-1-7-31-13-16-34-10-4-25-19(28)26(5-11-35-17-14-32-8-2-23)21(30)27(20(25)29)6-12-36-18-15-33-9-3-24/h1-18H2.
What are the key properties of 1,3,5-tris[2-[2-(2-chloroethoxy)ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[2-[2-(2-chloroethoxy)ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 580.89 g/mol, XLogP of -0.01, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[2-[2-(2-chloroethoxy)ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 164517630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).