tribenzyl(tetradecyl)azanium bromide

C35H50BrN — CID 87777599

IUPACtribenzyl(tetradecyl)azanium bromide
SMILESCCCCCCCCCCCCCC[N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.[Br-]
InChIInChI=1S/C35H50N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-22-29-36(30-33-23-16-13-17-24-33,31-34-25-18-14-19-26-34)32-35-27-20-15-21-28-35;/h13-21,23-28H,2-12,22,29-32H2,1H3;1H/q+1;/p-1
InChIKeyLBRHEROSGLFMDS-UHFFFAOYSA-M
MW564.70 g/mol
LogP7.11
Rot. Bonds19

About tribenzyl(tetradecyl)azanium bromide

tribenzyl(tetradecyl)azanium bromide (PubChem CID 87777599) has the molecular formula C35H50BrN and a molecular weight of 564.70 g/mol. Its IUPAC name is tribenzyl(tetradecyl)azanium bromide.

Molecular Properties

Compound Nametribenzyl(tetradecyl)azanium bromide
PubChem CID87777599
Molecular FormulaC35H50BrN
Molecular Weight564.70 g/mol
Exact Mass563.31
IUPAC Nametribenzyl(tetradecyl)azanium bromide
SMILESCCCCCCCCCCCCCC[N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.[Br-]
InChIInChI=1S/C35H50N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-22-29-36(30-33-23-16-13-17-24-33,31-34-25-18-14-19-26-34)32-35-27-20-15-21-28-35;/h13-21,23-28H,2-12,22,29-32H2,1H3;1H/q+1;/p-1
InChIKeyLBRHEROSGLFMDS-UHFFFAOYSA-M
XLogP7.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.70
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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(heptadecyl)azanium
CID 87810637
dibenzyl(dihexyl)azanium bromide
CID 87778689
tribenzyl(decyl)azanium iodide
CID 87778750
tribenzyl(heptyl)azanium iodide
CID 87777653
benzyl(triheptyl)azanium bromide
CID 88807131
benzyl-diethyl-octylazanium bromide
CID 71430300
dibenzyl(dioctyl)azanium
CID 87777407
benzyl-tri(tetradecyl)azanium
CID 90292155
benzyl-butyl-didodecylazanium
CID 156729719
benzyl-heptadecyl-dipropylazanium
CID 160895154
benzyl-dipropyl-undecylazanium chloride
CID 20525514
benzyl-dioctyl-propylazanium chloride
CID 88724211

Frequently Asked Questions

What is the IUPAC name of tribenzyl(tetradecyl)azanium bromide?
The IUPAC name of tribenzyl(tetradecyl)azanium bromide (CID 87777599) is tribenzyl(tetradecyl)azanium bromide.
What is the SMILES notation for tribenzyl(tetradecyl)azanium bromide?
The canonical SMILES for tribenzyl(tetradecyl)azanium bromide is CCCCCCCCCCCCCC[N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.[Br-].
What is the InChIKey of tribenzyl(tetradecyl)azanium bromide?
The InChIKey is LBRHEROSGLFMDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H50N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-22-29-36(30-33-23-16-13-17-24-33,31-34-25-18-14-19-26-34)32-35-27-20-15-21-28-35;/h13-21,23-28H,2-12,22,29-32H2,1H3;1H/q+1;/p-1.
What are the key properties of tribenzyl(tetradecyl)azanium bromide?
tribenzyl(tetradecyl)azanium bromide has a molecular weight of 564.70 g/mol, XLogP of 7.11, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tribenzyl(tetradecyl)azanium bromide is sourced from PubChem (CID 87777599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).