dibenzyl(dihexyl)azanium bromide

C26H40BrN — CID 87778689

IUPACdibenzyl(dihexyl)azanium bromide
SMILESCCCCCC[N+](CCCCCC)(Cc1ccccc1)Cc1ccccc1.[Br-]
InChIInChI=1S/C26H40N.BrH/c1-3-5-7-15-21-27(22-16-8-6-4-2,23-25-17-11-9-12-18-25)24-26-19-13-10-14-20-26;/h9-14,17-20H,3-8,15-16,21-24H2,1-2H3;1H/q+1;/p-1
InChIKeyYRCSORPQPCULJU-UHFFFAOYSA-M
MW446.52 g/mol
LogP4.37
Rot. Bonds14

About dibenzyl(dihexyl)azanium bromide

dibenzyl(dihexyl)azanium bromide (PubChem CID 87778689) has the molecular formula C26H40BrN and a molecular weight of 446.52 g/mol. Its IUPAC name is dibenzyl(dihexyl)azanium bromide.

Molecular Properties

Compound Namedibenzyl(dihexyl)azanium bromide
PubChem CID87778689
Molecular FormulaC26H40BrN
Molecular Weight446.52 g/mol
Exact Mass445.23
IUPAC Namedibenzyl(dihexyl)azanium bromide
SMILESCCCCCC[N+](CCCCCC)(Cc1ccccc1)Cc1ccccc1.[Br-]
InChIInChI=1S/C26H40N.BrH/c1-3-5-7-15-21-27(22-16-8-6-4-2,23-25-17-11-9-12-18-25)24-26-19-13-10-14-20-26;/h9-14,17-20H,3-8,15-16,21-24H2,1-2H3;1H/q+1;/p-1
InChIKeyYRCSORPQPCULJU-UHFFFAOYSA-M
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.37
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

dibenzyl(dioctyl)azanium
CID 87777407
benzyl(triheptyl)azanium bromide
CID 88807131
tribenzyl(tetradecyl)azanium bromide
CID 87777599
benzyl-diethyl-octylazanium bromide
CID 71430300
tribenzyl(heptadecyl)azanium
CID 87810637
benzyl-tri(tetradecyl)azanium
CID 90292155
tribenzyl(heptyl)azanium iodide
CID 87777653
benzyl-butyl-didodecylazanium
CID 156729719
tribenzyl(decyl)azanium iodide
CID 87778750
benzyl-heptadecyl-dipropylazanium
CID 160895154
benzyl-dioctyl-propylazanium chloride
CID 88724211
benzyl-dipropyl-undecylazanium chloride
CID 20525514

Frequently Asked Questions

What is the IUPAC name of dibenzyl(dihexyl)azanium bromide?
The IUPAC name of dibenzyl(dihexyl)azanium bromide (CID 87778689) is dibenzyl(dihexyl)azanium bromide.
What is the SMILES notation for dibenzyl(dihexyl)azanium bromide?
The canonical SMILES for dibenzyl(dihexyl)azanium bromide is CCCCCC[N+](CCCCCC)(Cc1ccccc1)Cc1ccccc1.[Br-].
What is the InChIKey of dibenzyl(dihexyl)azanium bromide?
The InChIKey is YRCSORPQPCULJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H40N.BrH/c1-3-5-7-15-21-27(22-16-8-6-4-2,23-25-17-11-9-12-18-25)24-26-19-13-10-14-20-26;/h9-14,17-20H,3-8,15-16,21-24H2,1-2H3;1H/q+1;/p-1.
What are the key properties of dibenzyl(dihexyl)azanium bromide?
dibenzyl(dihexyl)azanium bromide has a molecular weight of 446.52 g/mol, XLogP of 4.37, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl(dihexyl)azanium bromide is sourced from PubChem (CID 87778689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).