docosyl(triethyl)azanium chloride

C28H60ClN — CID 42638705

IUPACdocosyl(triethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](CC)(CC)CC.[Cl-]
InChIInChI=1S/C28H60N.ClH/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
InChIKeyZMUXMXAVPWWARV-UHFFFAOYSA-M
MW446.25 g/mol
LogP6.69
Rot. Bonds24

About docosyl(triethyl)azanium chloride

docosyl(triethyl)azanium chloride (PubChem CID 42638705) has the molecular formula C28H60ClN and a molecular weight of 446.25 g/mol. Its IUPAC name is docosyl(triethyl)azanium chloride.

Molecular Properties

Compound Namedocosyl(triethyl)azanium chloride
PubChem CID42638705
Molecular FormulaC28H60ClN
Molecular Weight446.25 g/mol
Exact Mass445.44
IUPAC Namedocosyl(triethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](CC)(CC)CC.[Cl-]
InChIInChI=1S/C28H60N.ClH/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
InChIKeyZMUXMXAVPWWARV-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 ≤ 500446.25
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(tetradecyl)azanium chloride
CID 15664048
triethyl(icosyl)azanium chloride
CID 141198165
triethyl(tetradecyl)azanium
CID 28911
triethyl(tetracosyl)azanium bromide
CID 153322859
triethyl(tetradecyl)azanium iodide
CID 87777336
triethyl(tridecyl)azanium bromide
CID 14647396
docosyl(triethyl)azanium bromide
CID 71358281
triethyl(hexadecyl)azanium iodide
CID 18466277
triethyl(octyl)azanium hydroxide
CID 23496315
ethyl(trihexadecyl)azanium chloride
CID 19896250
azane;dodecyl(triethyl)azanium;hydrochloride
CID 174746836
didecyl-ethyl-octylazanium
CID 172694602

Frequently Asked Questions

What is the IUPAC name of docosyl(triethyl)azanium chloride?
The IUPAC name of docosyl(triethyl)azanium chloride (CID 42638705) is docosyl(triethyl)azanium chloride.
What is the SMILES notation for docosyl(triethyl)azanium chloride?
The canonical SMILES for docosyl(triethyl)azanium chloride is CCCCCCCCCCCCCCCCCCCCCC[N+](CC)(CC)CC.[Cl-].
What is the InChIKey of docosyl(triethyl)azanium chloride?
The InChIKey is ZMUXMXAVPWWARV-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H60N.ClH/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 chloride?
docosyl(triethyl)azanium chloride has a molecular weight of 446.25 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 chloride is sourced from PubChem (CID 42638705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).