dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride

C22H40FNO — CID 25008457

IUPACdodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride
SMILESCCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[F-]
InChIInChI=1S/C22H40NO.FH/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H/q+1;/p-1
InChIKeyZGJHQMAZUWTUFE-UHFFFAOYSA-M
MW353.57 g/mol
LogP3.07
Rot. Bonds15

About dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride

dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride (PubChem CID 25008457) has the molecular formula C22H40FNO and a molecular weight of 353.57 g/mol. Its IUPAC name is dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride.

Molecular Properties

Compound Namedodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride
PubChem CID25008457
Molecular FormulaC22H40FNO
Molecular Weight353.57 g/mol
Exact Mass353.31
IUPAC Namedodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride
SMILESCCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[F-]
InChIInChI=1S/C22H40NO.FH/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H/q+1;/p-1
InChIKeyZGJHQMAZUWTUFE-UHFFFAOYSA-M
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.57
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide
CID 175368391
pentoxybenzene;undecane
CID 174778179
ethene;nonoxybenzene;sulfane
CID 174919596
dodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium
CID 101471102
3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide
CID 154729646
dimethyl-octadecyl-(3-oxo-4-phenoxybutyl)azanium
CID 141454772
dodecoxybenzene;ethene;hydrate
CID 174804981
didodecyl(dimethyl)azanium;toluene;bromide
CID 158932799
1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene
CID 118498507
hexadecyl-dimethyl-(3-phenylpropyl)azanium
CID 71351064
ethene;nonoxybenzene;phenoxybenzene
CID 174749747
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991

Frequently Asked Questions

What is the IUPAC name of dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride?
The IUPAC name of dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride (CID 25008457) is dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride.
What is the SMILES notation for dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride?
The canonical SMILES for dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride is CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[F-].
What is the InChIKey of dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride?
The InChIKey is ZGJHQMAZUWTUFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H40NO.FH/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride?
dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride has a molecular weight of 353.57 g/mol, XLogP of 3.07, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride is sourced from PubChem (CID 25008457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).