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

C27H48Cl3N3O12 — CID 164517628

IUPAC1,3,5-tris[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCOCCOCCOCCCl)c(=O)n(CCOCCOCCOCCCl)c(=O)n1CCOCCOCCOCCCl
InChIInChI=1S/C27H48Cl3N3O12/c28-1-7-37-13-19-43-22-16-40-10-4-31-25(34)32(5-11-41-17-23-44-20-14-38-8-2-29)27(36)33(26(31)35)6-12-42-18-24-45-21-15-39-9-3-30/h1-24H2
InChIKeyHZFDPNWLVVKPNF-UHFFFAOYSA-N
MW713.05 g/mol
LogP0.04
Rot. Bonds33

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

1,3,5-tris[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 164517628) has the molecular formula C27H48Cl3N3O12 and a molecular weight of 713.05 g/mol. Its IUPAC name is 1,3,5-tris[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID164517628
Molecular FormulaC27H48Cl3N3O12
Molecular Weight713.05 g/mol
Exact Mass711.23
IUPAC Name1,3,5-tris[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCOCCOCCOCCCl)c(=O)n(CCOCCOCCOCCCl)c(=O)n1CCOCCOCCOCCCl
InChIInChI=1S/C27H48Cl3N3O12/c28-1-7-37-13-19-43-22-16-40-10-4-31-25(34)32(5-11-41-17-23-44-20-14-38-8-2-29)27(36)33(26(31)35)6-12-42-18-24-45-21-15-39-9-3-30/h1-24H2
InChIKeyHZFDPNWLVVKPNF-UHFFFAOYSA-N
XLogP0.04
TPSA149.07 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.05
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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-(2-chloroethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione (CID 164517628) is 1,3,5-tris[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione is O=c1n(CCOCCOCCOCCCl)c(=O)n(CCOCCOCCOCCCl)c(=O)n1CCOCCOCCOCCCl.
What is the InChIKey of 1,3,5-tris[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is HZFDPNWLVVKPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48Cl3N3O12/c28-1-7-37-13-19-43-22-16-40-10-4-31-25(34)32(5-11-41-17-23-44-20-14-38-8-2-29)27(36)33(26(31)35)6-12-42-18-24-45-21-15-39-9-3-30/h1-24H2.
What are the key properties of 1,3,5-tris[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 713.05 g/mol, XLogP of 0.04, 33 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 164517628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).