tris(benzyl(triethyl)azanium);tribromide

C39H66Br3N3 — CID 86596066

IUPACtris(benzyl(triethyl)azanium);tribromide
SMILESCC[N+](CC)(CC)Cc1ccccc1.CC[N+](CC)(CC)Cc1ccccc1.CC[N+](CC)(CC)Cc1ccccc1.[Br-].[Br-].[Br-]
InChIInChI=1S/3C13H22N.3BrH/c3*1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;;;/h3*7-11H,4-6,12H2,1-3H3;3*1H/q3*+1;;;/p-3
InChIKeyWSYYHOZVUREMKK-UHFFFAOYSA-K
MW816.69 g/mol
LogP0.20
Rot. Bonds15

About tris(benzyl(triethyl)azanium);tribromide

tris(benzyl(triethyl)azanium);tribromide (PubChem CID 86596066) has the molecular formula C39H66Br3N3 and a molecular weight of 816.69 g/mol. Its IUPAC name is tris(benzyl(triethyl)azanium);tribromide.

Molecular Properties

Compound Nametris(benzyl(triethyl)azanium);tribromide
PubChem CID86596066
Molecular FormulaC39H66Br3N3
Molecular Weight816.69 g/mol
Exact Mass813.28
IUPAC Nametris(benzyl(triethyl)azanium);tribromide
SMILESCC[N+](CC)(CC)Cc1ccccc1.CC[N+](CC)(CC)Cc1ccccc1.CC[N+](CC)(CC)Cc1ccccc1.[Br-].[Br-].[Br-]
InChIInChI=1S/3C13H22N.3BrH/c3*1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;;;/h3*7-11H,4-6,12H2,1-3H3;3*1H/q3*+1;;;/p-3
InChIKeyWSYYHOZVUREMKK-UHFFFAOYSA-K
XLogP0.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500816.69
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

azane;benzyl(triethyl)azanium;bromide;dihydrobromide
CID 172701063
azane;benzyl(triethyl)azanium;hydrofluoride
CID 174537374
benzyl(triethyl)azanium;benzyl(trimethyl)azanium;dichloride
CID 141447337
benzyl(triethyl)azanium;hydrogen carbonate
CID 29687
benzyl(triethyl)azanium;trimethyl(phenyl)azanium
CID 158940719
dibenzyl-ethyl-propylazanium
CID 130331727
potassium;benzyl(triethyl)azanium;carbonic acid;hydride;hydrobromide
CID 174844713
benzyl-diethyl-octylazanium bromide
CID 71430300
benzyl(triethyl)azanium;prop-2-enamide;bromide
CID 88664409
azanium;benzyl(triethyl)azanium;hydrogen sulfate
CID 172746378
triethyl-[(4-phenoxyphenyl)methyl]azanium
CID 19809811
bis(benzyl(triethyl)azanium);terephthalate
CID 21225187

Frequently Asked Questions

What is the IUPAC name of tris(benzyl(triethyl)azanium);tribromide?
The IUPAC name of tris(benzyl(triethyl)azanium);tribromide (CID 86596066) is tris(benzyl(triethyl)azanium);tribromide.
What is the SMILES notation for tris(benzyl(triethyl)azanium);tribromide?
The canonical SMILES for tris(benzyl(triethyl)azanium);tribromide is CC[N+](CC)(CC)Cc1ccccc1.CC[N+](CC)(CC)Cc1ccccc1.CC[N+](CC)(CC)Cc1ccccc1.[Br-].[Br-].[Br-].
What is the InChIKey of tris(benzyl(triethyl)azanium);tribromide?
The InChIKey is WSYYHOZVUREMKK-UHFFFAOYSA-K. The full InChI is InChI=1S/3C13H22N.3BrH/c3*1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;;;/h3*7-11H,4-6,12H2,1-3H3;3*1H/q3*+1;;;/p-3.
What are the key properties of tris(benzyl(triethyl)azanium);tribromide?
tris(benzyl(triethyl)azanium);tribromide has a molecular weight of 816.69 g/mol, XLogP of 0.20, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(benzyl(triethyl)azanium);tribromide is sourced from PubChem (CID 86596066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).