dimethyl-octadecyl-(3-oxo-4-phenoxybutyl)azanium

C30H54NO2+ — CID 141454772

IUPACdimethyl-octadecyl-(3-oxo-4-phenoxybutyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCC(=O)COc1ccccc1
InChIInChI=1S/C30H54NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-31(2,3)27-25-29(32)28-33-30-23-20-19-21-24-30/h19-21,23-24H,4-18,22,25-28H2,1-3H3/q+1
InChIKeyJHMIYXDJETUHGL-UHFFFAOYSA-N
MW460.77 g/mol
LogP8.36
Rot. Bonds23

About dimethyl-octadecyl-(3-oxo-4-phenoxybutyl)azanium

dimethyl-octadecyl-(3-oxo-4-phenoxybutyl)azanium (PubChem CID 141454772) has the molecular formula C30H54NO2+ and a molecular weight of 460.77 g/mol. Its IUPAC name is dimethyl-octadecyl-(3-oxo-4-phenoxybutyl)azanium.

Molecular Properties

Compound Namedimethyl-octadecyl-(3-oxo-4-phenoxybutyl)azanium
PubChem CID141454772
Molecular FormulaC30H54NO2+
Molecular Weight460.77 g/mol
Exact Mass460.41
IUPAC Namedimethyl-octadecyl-(3-oxo-4-phenoxybutyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCC(=O)COc1ccccc1
InChIInChI=1S/C30H54NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-31(2,3)27-25-29(32)28-33-30-23-20-19-21-24-30/h19-21,23-24H,4-18,22,25-28H2,1-3H3/q+1
InChIKeyJHMIYXDJETUHGL-UHFFFAOYSA-N
XLogP8.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.77
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride
CID 25008457
dimethyl-octyl-(11-oxo-11-phenoxyundecyl)azanium chloride
CID 23432839
3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide
CID 154729646
[2-(dodecylamino)-2-oxoethyl]-dimethyl-[2-[(2-phenoxyacetyl)amino]ethyl]azanium
CID 175685519
1-phenoxytridecan-3-one
CID 63411817
5-methoxy-1-phenoxypentan-2-one
CID 115601921
1-(4-acetylphenoxy)nonadecan-2-one
CID 70227901
acetic acid;didecyl(dimethyl)azanium
CID 87374171
ethyl 4-oxo-5-phenoxypentanoate
CID 66322532
didodecyl(dimethyl)azanium;toluene;bromide
CID 158932799
2-benzamidoethyl-dimethyl-octylazanium
CID 101426942

Frequently Asked Questions

What is the IUPAC name of dimethyl-octadecyl-(3-oxo-4-phenoxybutyl)azanium?
The IUPAC name of dimethyl-octadecyl-(3-oxo-4-phenoxybutyl)azanium (CID 141454772) is dimethyl-octadecyl-(3-oxo-4-phenoxybutyl)azanium.
What is the SMILES notation for dimethyl-octadecyl-(3-oxo-4-phenoxybutyl)azanium?
The canonical SMILES for dimethyl-octadecyl-(3-oxo-4-phenoxybutyl)azanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC(=O)COc1ccccc1.
What is the InChIKey of dimethyl-octadecyl-(3-oxo-4-phenoxybutyl)azanium?
The InChIKey is JHMIYXDJETUHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-31(2,3)27-25-29(32)28-33-30-23-20-19-21-24-30/h19-21,23-24H,4-18,22,25-28H2,1-3H3/q+1.
What are the key properties of dimethyl-octadecyl-(3-oxo-4-phenoxybutyl)azanium?
dimethyl-octadecyl-(3-oxo-4-phenoxybutyl)azanium has a molecular weight of 460.77 g/mol, XLogP of 8.36, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecyl-(3-oxo-4-phenoxybutyl)azanium is sourced from PubChem (CID 141454772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).