docosyl(triethyl)azanium bromide

C28H60BrN — CID 71358281

IUPACdocosyl(triethyl)azanium bromide
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](CC)(CC)CC.[Br-]
InChIInChI=1S/C28H60N.BrH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(6-2,7-3)8-4;/h5-28H2,1-4H3;1H/q+1;/p-1
InChIKeyIBKXTXTZGCOLCW-UHFFFAOYSA-M
MW490.70 g/mol
LogP6.69
Rot. Bonds24

About docosyl(triethyl)azanium bromide

docosyl(triethyl)azanium bromide (PubChem CID 71358281) has the molecular formula C28H60BrN and a molecular weight of 490.70 g/mol. Its IUPAC name is docosyl(triethyl)azanium bromide.

Molecular Properties

Compound Namedocosyl(triethyl)azanium bromide
PubChem CID71358281
Molecular FormulaC28H60BrN
Molecular Weight490.70 g/mol
Exact Mass489.39
IUPAC Namedocosyl(triethyl)azanium bromide
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](CC)(CC)CC.[Br-]
InChIInChI=1S/C28H60N.BrH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(6-2,7-3)8-4;/h5-28H2,1-4H3;1H/q+1;/p-1
InChIKeyIBKXTXTZGCOLCW-UHFFFAOYSA-M
XLogP6.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.70
LogP ≤ 56.69
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

triethyl(tetracosyl)azanium bromide
CID 153322859
triethyl(tridecyl)azanium bromide
CID 14647396
triethyl(tetradecyl)azanium
CID 28911
diethyl-heptyl-octylazanium bromide
CID 88763250
triethyl(hexadecyl)azanium iodide
CID 18466277
triethyl(tetradecyl)azanium chloride
CID 15664048
triethyl(tetradecyl)azanium iodide
CID 87777336
triethyl(icosyl)azanium chloride
CID 141198165
docosyl(triethyl)azanium chloride
CID 42638705
triethyl(octyl)azanium hydroxide
CID 23496315
azane;dodecyl(triethyl)azanium;hydrochloride
CID 174746836
didecyl-ethyl-octylazanium
CID 172694602

Frequently Asked Questions

What is the IUPAC name of docosyl(triethyl)azanium bromide?
The IUPAC name of docosyl(triethyl)azanium bromide (CID 71358281) is docosyl(triethyl)azanium bromide.
What is the SMILES notation for docosyl(triethyl)azanium bromide?
The canonical SMILES for docosyl(triethyl)azanium bromide is CCCCCCCCCCCCCCCCCCCCCC[N+](CC)(CC)CC.[Br-].
What is the InChIKey of docosyl(triethyl)azanium bromide?
The InChIKey is IBKXTXTZGCOLCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H60N.BrH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(6-2,7-3)8-4;/h5-28H2,1-4H3;1H/q+1;/p-1.
What are the key properties of docosyl(triethyl)azanium bromide?
docosyl(triethyl)azanium bromide has a molecular weight of 490.70 g/mol, XLogP of 6.69, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl(triethyl)azanium bromide is sourced from PubChem (CID 71358281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).