tribenzyl-[2-[2-[2-(tribenzylazaniumyl)ethoxy]ethoxy]ethyl]azanium dibromide

C48H54Br2N2O2 — CID 44889286

IUPACtribenzyl-[2-[2-[2-(tribenzylazaniumyl)ethoxy]ethoxy]ethyl]azanium dibromide
SMILES[Br-].[Br-].c1ccc(C[N+](CCOCCOCC[N+](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C48H54N2O2.2BrH/c1-7-19-43(20-8-1)37-49(38-44-21-9-2-10-22-44,39-45-23-11-3-12-24-45)31-33-51-35-36-52-34-32-50(40-46-25-13-4-14-26-46,41-47-27-15-5-16-28-47)42-48-29-17-6-18-30-48;;/h1-30H,31-42H2;2*1H/q+2;;/p-2
InChIKeyVJKVATDNBIFDPF-UHFFFAOYSA-L
MW850.78 g/mol
LogP3.86
Rot. Bonds21

About tribenzyl-[2-[2-[2-(tribenzylazaniumyl)ethoxy]ethoxy]ethyl]azanium dibromide

tribenzyl-[2-[2-[2-(tribenzylazaniumyl)ethoxy]ethoxy]ethyl]azanium dibromide (PubChem CID 44889286) has the molecular formula C48H54Br2N2O2 and a molecular weight of 850.78 g/mol. Its IUPAC name is tribenzyl-[2-[2-[2-(tribenzylazaniumyl)ethoxy]ethoxy]ethyl]azanium dibromide.

Molecular Properties

Compound Nametribenzyl-[2-[2-[2-(tribenzylazaniumyl)ethoxy]ethoxy]ethyl]azanium dibromide
PubChem CID44889286
Molecular FormulaC48H54Br2N2O2
Molecular Weight850.78 g/mol
Exact Mass848.26
IUPAC Nametribenzyl-[2-[2-[2-(tribenzylazaniumyl)ethoxy]ethoxy]ethyl]azanium dibromide
SMILES[Br-].[Br-].c1ccc(C[N+](CCOCCOCC[N+](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C48H54N2O2.2BrH/c1-7-19-43(20-8-1)37-49(38-44-21-9-2-10-22-44,39-45-23-11-3-12-24-45)31-33-51-35-36-52-34-32-50(40-46-25-13-4-14-26-46,41-47-27-15-5-16-28-47)42-48-29-17-6-18-30-48;;/h1-30H,31-42H2;2*1H/q+2;;/p-2
InChIKeyVJKVATDNBIFDPF-UHFFFAOYSA-L
XLogP3.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500850.78
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tribenzyl(2-hydroxyethyl)azanium
CID 102387440
tris(benzyl(triethyl)azanium);tribromide
CID 86596066
tribenzyl(tetradecyl)azanium bromide
CID 87777599
dibenzyl-methyl-(2-phenylmethoxyethyl)azanium
CID 3094084
tribenzyl(2-hydroxypropyl)azanium
CID 58570197
triethyl-[2-[2-(2-phenoxyethoxy)ethoxy]ethyl]azanium
CID 57258749
tribenzyl(3-trimethoxysilylpropyl)azanium
CID 132606843
benzyl(tributyl)azanium;bromide;hydrate
CID 156632314
tribenzyl(heptadecyl)azanium
CID 87810637
dibenzyl(dipropyl)azanium iodide
CID 87776687
azane;benzyl(triethyl)azanium;bromide;dihydrobromide
CID 172701063
(4-ethenylphenyl)methyl-tris[2-(2-methoxyethoxy)ethyl]azanium
CID 86640937

Frequently Asked Questions

What is the IUPAC name of tribenzyl-[2-[2-[2-(tribenzylazaniumyl)ethoxy]ethoxy]ethyl]azanium dibromide?
The IUPAC name of tribenzyl-[2-[2-[2-(tribenzylazaniumyl)ethoxy]ethoxy]ethyl]azanium dibromide (CID 44889286) is tribenzyl-[2-[2-[2-(tribenzylazaniumyl)ethoxy]ethoxy]ethyl]azanium dibromide.
What is the SMILES notation for tribenzyl-[2-[2-[2-(tribenzylazaniumyl)ethoxy]ethoxy]ethyl]azanium dibromide?
The canonical SMILES for tribenzyl-[2-[2-[2-(tribenzylazaniumyl)ethoxy]ethoxy]ethyl]azanium dibromide is [Br-].[Br-].c1ccc(C[N+](CCOCCOCC[N+](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of tribenzyl-[2-[2-[2-(tribenzylazaniumyl)ethoxy]ethoxy]ethyl]azanium dibromide?
The InChIKey is VJKVATDNBIFDPF-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H54N2O2.2BrH/c1-7-19-43(20-8-1)37-49(38-44-21-9-2-10-22-44,39-45-23-11-3-12-24-45)31-33-51-35-36-52-34-32-50(40-46-25-13-4-14-26-46,41-47-27-15-5-16-28-47)42-48-29-17-6-18-30-48;;/h1-30H,31-42H2;2*1H/q+2;;/p-2.
What are the key properties of tribenzyl-[2-[2-[2-(tribenzylazaniumyl)ethoxy]ethoxy]ethyl]azanium dibromide?
tribenzyl-[2-[2-[2-(tribenzylazaniumyl)ethoxy]ethoxy]ethyl]azanium dibromide has a molecular weight of 850.78 g/mol, XLogP of 3.86, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tribenzyl-[2-[2-[2-(tribenzylazaniumyl)ethoxy]ethoxy]ethyl]azanium dibromide is sourced from PubChem (CID 44889286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).