benzyl-(4-bromobutyl)-dibutylazanium

C19H33BrN+ — CID 168867163

IUPACbenzyl-(4-bromobutyl)-dibutylazanium
SMILESCCCC[N+](CCCC)(CCCCBr)Cc1ccccc1
InChIInChI=1S/C19H33BrN/c1-3-5-15-21(16-6-4-2,17-11-10-14-20)18-19-12-8-7-9-13-19/h7-9,12-13H,3-6,10-11,14-18H2,1-2H3/q+1
InChIKeyZEUJFORUPSKFOF-UHFFFAOYSA-N
MW355.38 g/mol
LogP5.78
Rot. Bonds12

About benzyl-(4-bromobutyl)-dibutylazanium

benzyl-(4-bromobutyl)-dibutylazanium (PubChem CID 168867163) has the molecular formula C19H33BrN+ and a molecular weight of 355.38 g/mol. Its IUPAC name is benzyl-(4-bromobutyl)-dibutylazanium.

Molecular Properties

Compound Namebenzyl-(4-bromobutyl)-dibutylazanium
PubChem CID168867163
Molecular FormulaC19H33BrN+
Molecular Weight355.38 g/mol
Exact Mass354.18
IUPAC Namebenzyl-(4-bromobutyl)-dibutylazanium
SMILESCCCC[N+](CCCC)(CCCCBr)Cc1ccccc1
InChIInChI=1S/C19H33BrN/c1-3-5-15-21(16-6-4-2,17-11-10-14-20)18-19-12-8-7-9-13-19/h7-9,12-13H,3-6,10-11,14-18H2,1-2H3/q+1
InChIKeyZEUJFORUPSKFOF-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.38
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

benzyl-butyl-didodecylazanium
CID 156729719
benzyl(tributyl)azanium;chloride;hydrate
CID 141006059
benzyl(tributyl)azanium;bromide;hydrate
CID 156632314
benzyl-tri(tetradecyl)azanium
CID 90292155
benzyl(triheptyl)azanium bromide
CID 88807131
benzyl-heptadecyl-dipropylazanium
CID 160895154
dibenzyl(dioctyl)azanium
CID 87777407
tribenzyl(heptadecyl)azanium
CID 87810637
benzyl-dioctyl-propylazanium chloride
CID 88724211
benzyl-dipropyl-undecylazanium chloride
CID 20525514
tribenzyl(heptyl)azanium iodide
CID 87777653
tribenzyl(tetradecyl)azanium bromide
CID 87777599

Frequently Asked Questions

What is the IUPAC name of benzyl-(4-bromobutyl)-dibutylazanium?
The IUPAC name of benzyl-(4-bromobutyl)-dibutylazanium (CID 168867163) is benzyl-(4-bromobutyl)-dibutylazanium.
What is the SMILES notation for benzyl-(4-bromobutyl)-dibutylazanium?
The canonical SMILES for benzyl-(4-bromobutyl)-dibutylazanium is CCCC[N+](CCCC)(CCCCBr)Cc1ccccc1.
What is the InChIKey of benzyl-(4-bromobutyl)-dibutylazanium?
The InChIKey is ZEUJFORUPSKFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33BrN/c1-3-5-15-21(16-6-4-2,17-11-10-14-20)18-19-12-8-7-9-13-19/h7-9,12-13H,3-6,10-11,14-18H2,1-2H3/q+1.
What are the key properties of benzyl-(4-bromobutyl)-dibutylazanium?
benzyl-(4-bromobutyl)-dibutylazanium has a molecular weight of 355.38 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(4-bromobutyl)-dibutylazanium is sourced from PubChem (CID 168867163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).