dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide

C24H44BrNO — CID 175368391

IUPACdimethyl-(2-phenoxyethyl)-tetradecylazanium bromide
SMILESCCCCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-]
InChIInChI=1S/C24H44NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-25(2,3)22-23-26-24-19-16-15-17-20-24;/h15-17,19-20H,4-14,18,21-23H2,1-3H3;1H/q+1;/p-1
InChIKeyZEHQRDMFGFAFED-UHFFFAOYSA-M
MW442.53 g/mol
LogP3.85
Rot. Bonds17

About dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide

dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide (PubChem CID 175368391) has the molecular formula C24H44BrNO and a molecular weight of 442.53 g/mol. Its IUPAC name is dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide.

Molecular Properties

Compound Namedimethyl-(2-phenoxyethyl)-tetradecylazanium bromide
PubChem CID175368391
Molecular FormulaC24H44BrNO
Molecular Weight442.53 g/mol
Exact Mass441.26
IUPAC Namedimethyl-(2-phenoxyethyl)-tetradecylazanium bromide
SMILESCCCCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-]
InChIInChI=1S/C24H44NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-25(2,3)22-23-26-24-19-16-15-17-20-24;/h15-17,19-20H,4-14,18,21-23H2,1-3H3;1H/q+1;/p-1
InChIKeyZEHQRDMFGFAFED-UHFFFAOYSA-M
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.85
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

dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride
CID 25008457
3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide
CID 154729646
pentoxybenzene;undecane
CID 174778179
ethene;nonoxybenzene;sulfane
CID 174919596
dodecyl-[2-(4-formylphenoxy)ethyl]-dimethylazanium
CID 101471102
didodecyl(dimethyl)azanium;toluene;bromide
CID 158932799
dimethyl-octadecyl-(3-oxo-4-phenoxybutyl)azanium
CID 141454772
dodecoxybenzene;ethene;hydrate
CID 174804981
triethyl(12-phenoxydodecyl)azanium bromide
CID 42631033
1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene
CID 118498507
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
didodecyl(dimethyl)azanium;(2,6-dimethyl-4-phenylheptan-4-yl)-dimethyl-[2-(2-phenoxyethoxy)ethyl]azanium;dichloride
CID 159403449

Frequently Asked Questions

What is the IUPAC name of dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide?
The IUPAC name of dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide (CID 175368391) is dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide.
What is the SMILES notation for dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide?
The canonical SMILES for dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide is CCCCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-].
What is the InChIKey of dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide?
The InChIKey is ZEHQRDMFGFAFED-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H44NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-25(2,3)22-23-26-24-19-16-15-17-20-24;/h15-17,19-20H,4-14,18,21-23H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide?
dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide has a molecular weight of 442.53 g/mol, XLogP of 3.85, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide is sourced from PubChem (CID 175368391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).