dodecyl-dimethyl-[2-[3-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium

C26H43F3NO2+ — CID 18319131

IUPACdodecyl-dimethyl-[2-[3-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCOc1cccc(CCC(=O)C(F)(F)F)c1
InChIInChI=1S/C26H43F3NO2/c1-4-5-6-7-8-9-10-11-12-13-19-30(2,3)20-21-32-24-16-14-15-23(22-24)17-18-25(31)26(27,28)29/h14-16,22H,4-13,17-21H2,1-3H3/q+1
InChIKeyZQJPBISOWJQMTK-UHFFFAOYSA-N
MW458.63 g/mol
LogP7.13
Rot. Bonds18

About dodecyl-dimethyl-[2-[3-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium

dodecyl-dimethyl-[2-[3-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium (PubChem CID 18319131) has the molecular formula C26H43F3NO2+ and a molecular weight of 458.63 g/mol. Its IUPAC name is dodecyl-dimethyl-[2-[3-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium.

Molecular Properties

Compound Namedodecyl-dimethyl-[2-[3-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium
PubChem CID18319131
Molecular FormulaC26H43F3NO2+
Molecular Weight458.63 g/mol
Exact Mass458.32
IUPAC Namedodecyl-dimethyl-[2-[3-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCOc1cccc(CCC(=O)C(F)(F)F)c1
InChIInChI=1S/C26H43F3NO2/c1-4-5-6-7-8-9-10-11-12-13-19-30(2,3)20-21-32-24-16-14-15-23(22-24)17-18-25(31)26(27,28)29/h14-16,22H,4-13,17-21H2,1-3H3/q+1
InChIKeyZQJPBISOWJQMTK-UHFFFAOYSA-N
XLogP7.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 57.13
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

dodecyl-dimethyl-[2-[2-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium
CID 54223831
3-[2-(3-nonoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 66853279
3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121382
(2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate
CID 87180101
4-(3-pentadecylphenoxy)butanamide
CID 22354511
dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide
CID 175368391
dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride
CID 25008457
3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
CID 23121635
3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
CID 23121759
2-(3-octoxyphenyl)ethanol
CID 141227544
decyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-dimethylazanium
CID 3487243
2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 142741389

Frequently Asked Questions

What is the IUPAC name of dodecyl-dimethyl-[2-[3-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium?
The IUPAC name of dodecyl-dimethyl-[2-[3-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium (CID 18319131) is dodecyl-dimethyl-[2-[3-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium.
What is the SMILES notation for dodecyl-dimethyl-[2-[3-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium?
The canonical SMILES for dodecyl-dimethyl-[2-[3-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium is CCCCCCCCCCCC[N+](C)(C)CCOc1cccc(CCC(=O)C(F)(F)F)c1.
What is the InChIKey of dodecyl-dimethyl-[2-[3-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium?
The InChIKey is ZQJPBISOWJQMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43F3NO2/c1-4-5-6-7-8-9-10-11-12-13-19-30(2,3)20-21-32-24-16-14-15-23(22-24)17-18-25(31)26(27,28)29/h14-16,22H,4-13,17-21H2,1-3H3/q+1.
What are the key properties of dodecyl-dimethyl-[2-[3-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium?
dodecyl-dimethyl-[2-[3-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium has a molecular weight of 458.63 g/mol, XLogP of 7.13, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-[2-[3-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium is sourced from PubChem (CID 18319131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).