2-[[4,6-bis[2-(triethylazaniumyl)ethoxy]-1,3,5-triazin-2-yl]oxy]ethyl-triethylazanium triiodide

C27H57I3N6O3 — CID 24847157

IUPAC2-[[4,6-bis[2-(triethylazaniumyl)ethoxy]-1,3,5-triazin-2-yl]oxy]ethyl-triethylazanium triiodide
SMILESCC[N+](CC)(CC)CCOc1nc(OCC[N+](CC)(CC)CC)nc(OCC[N+](CC)(CC)CC)n1.[I-].[I-].[I-]
InChIInChI=1S/C27H57N6O3.3HI/c1-10-31(11-2,12-3)19-22-34-25-28-26(35-23-20-32(13-4,14-5)15-6)30-27(29-25)36-24-21-33(16-7,17-8)18-9;;;/h10-24H2,1-9H3;3*1H/q+3;;;/p-3
InChIKeyQMPXBQKWNNOTLC-UHFFFAOYSA-K
MW894.50 g/mol
LogP-5.35
Rot. Bonds21

About 2-[[4,6-bis[2-(triethylazaniumyl)ethoxy]-1,3,5-triazin-2-yl]oxy]ethyl-triethylazanium triiodide

2-[[4,6-bis[2-(triethylazaniumyl)ethoxy]-1,3,5-triazin-2-yl]oxy]ethyl-triethylazanium triiodide (PubChem CID 24847157) has the molecular formula C27H57I3N6O3 and a molecular weight of 894.50 g/mol. Its IUPAC name is 2-[[4,6-bis[2-(triethylazaniumyl)ethoxy]-1,3,5-triazin-2-yl]oxy]ethyl-triethylazanium triiodide.

Molecular Properties

Compound Name2-[[4,6-bis[2-(triethylazaniumyl)ethoxy]-1,3,5-triazin-2-yl]oxy]ethyl-triethylazanium triiodide
PubChem CID24847157
Molecular FormulaC27H57I3N6O3
Molecular Weight894.50 g/mol
Exact Mass894.16
IUPAC Name2-[[4,6-bis[2-(triethylazaniumyl)ethoxy]-1,3,5-triazin-2-yl]oxy]ethyl-triethylazanium triiodide
SMILESCC[N+](CC)(CC)CCOc1nc(OCC[N+](CC)(CC)CC)nc(OCC[N+](CC)(CC)CC)n1.[I-].[I-].[I-]
InChIInChI=1S/C27H57N6O3.3HI/c1-10-31(11-2,12-3)19-22-34-25-28-26(35-23-20-32(13-4,14-5)15-6)30-27(29-25)36-24-21-33(16-7,17-8)18-9;;;/h10-24H2,1-9H3;3*1H/q+3;;;/p-3
InChIKeyQMPXBQKWNNOTLC-UHFFFAOYSA-K
XLogP-5.35
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500894.50
LogP ≤ 5-5.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[4,6-bis[2-(triethylazaniumyl)ethoxy]-1,3,5-triazin-2-yl]oxy]ethyl-triethylazanium triiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[2-(triethylazaniumyl)ethoxy]-1,3,5-triazin-2-yl]oxy]ethyl-triethylazanium triiodide?
The IUPAC name of 2-[[4,6-bis[2-(triethylazaniumyl)ethoxy]-1,3,5-triazin-2-yl]oxy]ethyl-triethylazanium triiodide (CID 24847157) is 2-[[4,6-bis[2-(triethylazaniumyl)ethoxy]-1,3,5-triazin-2-yl]oxy]ethyl-triethylazanium triiodide.
What is the SMILES notation for 2-[[4,6-bis[2-(triethylazaniumyl)ethoxy]-1,3,5-triazin-2-yl]oxy]ethyl-triethylazanium triiodide?
The canonical SMILES for 2-[[4,6-bis[2-(triethylazaniumyl)ethoxy]-1,3,5-triazin-2-yl]oxy]ethyl-triethylazanium triiodide is CC[N+](CC)(CC)CCOc1nc(OCC[N+](CC)(CC)CC)nc(OCC[N+](CC)(CC)CC)n1.[I-].[I-].[I-].
What is the InChIKey of 2-[[4,6-bis[2-(triethylazaniumyl)ethoxy]-1,3,5-triazin-2-yl]oxy]ethyl-triethylazanium triiodide?
The InChIKey is QMPXBQKWNNOTLC-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H57N6O3.3HI/c1-10-31(11-2,12-3)19-22-34-25-28-26(35-23-20-32(13-4,14-5)15-6)30-27(29-25)36-24-21-33(16-7,17-8)18-9;;;/h10-24H2,1-9H3;3*1H/q+3;;;/p-3.
What are the key properties of 2-[[4,6-bis[2-(triethylazaniumyl)ethoxy]-1,3,5-triazin-2-yl]oxy]ethyl-triethylazanium triiodide?
2-[[4,6-bis[2-(triethylazaniumyl)ethoxy]-1,3,5-triazin-2-yl]oxy]ethyl-triethylazanium triiodide has a molecular weight of 894.50 g/mol, XLogP of -5.35, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis[2-(triethylazaniumyl)ethoxy]-1,3,5-triazin-2-yl]oxy]ethyl-triethylazanium triiodide is sourced from PubChem (CID 24847157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).