docosyl-diethyl-methylazanium chloride

C27H58ClN — CID 87975854

IUPACdocosyl-diethyl-methylazanium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](C)(CC)CC.[Cl-]
InChIInChI=1S/C27H58N.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(4,6-2)7-3;/h5-27H2,1-4H3;1H/q+1;/p-1
InChIKeyAJUWSIZSFHYZIQ-UHFFFAOYSA-M
MW432.22 g/mol
LogP6.30
Rot. Bonds23

About docosyl-diethyl-methylazanium chloride

docosyl-diethyl-methylazanium chloride (PubChem CID 87975854) has the molecular formula C27H58ClN and a molecular weight of 432.22 g/mol. Its IUPAC name is docosyl-diethyl-methylazanium chloride.

Molecular Properties

Compound Namedocosyl-diethyl-methylazanium chloride
PubChem CID87975854
Molecular FormulaC27H58ClN
Molecular Weight432.22 g/mol
Exact Mass431.43
IUPAC Namedocosyl-diethyl-methylazanium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](C)(CC)CC.[Cl-]
InChIInChI=1S/C27H58N.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(4,6-2)7-3;/h5-27H2,1-4H3;1H/q+1;/p-1
InChIKeyAJUWSIZSFHYZIQ-UHFFFAOYSA-M
XLogP6.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.22
LogP ≤ 56.30
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

dodecyl-diethyl-methylazanium
CID 14494908
ethyl-methyl-di(undecyl)azanium
CID 156729684
diethyl-methyl-[(Z)-octadec-9-enyl]azanium chloride
CID 88520023
butyl-ethyl-methyl-pentylazanium
CID 87508333
methyl(trioctyl)azanium;chloride;hydrochloride
CID 172818491
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
dibutyl-ethyl-methylazanium;ethyl-hexyl-methyl-propylazanium
CID 87517181
butyl-dodecyl-methyl-octylazanium
CID 71382086
methyl-tri(nonyl)azanium iodide
CID 88652767
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253

Frequently Asked Questions

What is the IUPAC name of docosyl-diethyl-methylazanium chloride?
The IUPAC name of docosyl-diethyl-methylazanium chloride (CID 87975854) is docosyl-diethyl-methylazanium chloride.
What is the SMILES notation for docosyl-diethyl-methylazanium chloride?
The canonical SMILES for docosyl-diethyl-methylazanium chloride is CCCCCCCCCCCCCCCCCCCCCC[N+](C)(CC)CC.[Cl-].
What is the InChIKey of docosyl-diethyl-methylazanium chloride?
The InChIKey is AJUWSIZSFHYZIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H58N.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(4,6-2)7-3;/h5-27H2,1-4H3;1H/q+1;/p-1.
What are the key properties of docosyl-diethyl-methylazanium chloride?
docosyl-diethyl-methylazanium chloride has a molecular weight of 432.22 g/mol, XLogP of 6.30, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl-diethyl-methylazanium chloride is sourced from PubChem (CID 87975854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).