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

C26H43F3NO2+ — CID 54223831

IUPACdodecyl-dimethyl-[2-[2-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1CCC(=O)C(F)(F)F
InChIInChI=1S/C26H43F3NO2/c1-4-5-6-7-8-9-10-11-12-15-20-30(2,3)21-22-32-24-17-14-13-16-23(24)18-19-25(31)26(27,28)29/h13-14,16-17H,4-12,15,18-22H2,1-3H3/q+1
InChIKeyQELVGGQKSAFLDQ-UHFFFAOYSA-N
MW458.63 g/mol
LogP7.13
Rot. Bonds18

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

dodecyl-dimethyl-[2-[2-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium (PubChem CID 54223831) has the molecular formula C26H43F3NO2+ and a molecular weight of 458.63 g/mol. Its IUPAC name is dodecyl-dimethyl-[2-[2-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium.

Molecular Properties

Compound Namedodecyl-dimethyl-[2-[2-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium
PubChem CID54223831
Molecular FormulaC26H43F3NO2+
Molecular Weight458.63 g/mol
Exact Mass458.32
IUPAC Namedodecyl-dimethyl-[2-[2-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1CCC(=O)C(F)(F)F
InChIInChI=1S/C26H43F3NO2/c1-4-5-6-7-8-9-10-11-12-15-20-30(2,3)21-22-32-24-17-14-13-16-23(24)18-19-25(31)26(27,28)29/h13-14,16-17H,4-12,15,18-22H2,1-3H3/q+1
InChIKeyQELVGGQKSAFLDQ-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-dimethyl-1-(2-propoxyphenyl)pentan-3-one
CID 113438515
tris(2-hydroxyethyl)-[2-(2-nonylphenoxy)ethyl]azanium
CID 70367612
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-heptyl-2-octadecoxybenzene
CID 139667653
1-butyl-2-nonoxybenzene
CID 118255282
2-[2-(2-nonylphenoxy)ethoxy]ethyl octadecanoate
CID 3023197
methyl 2-(2-octoxyphenyl)acetate
CID 70186261
1-ethyl-2-heptoxybenzene
CID 22723794
2-(2-dodecylphenoxy)ethanol
CID 14475097
dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide
CID 175368391
dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride
CID 25008457
2,2,2-trifluoro-1-(2-hexoxyphenyl)ethanone
CID 83952477

Frequently Asked Questions

What is the IUPAC name of dodecyl-dimethyl-[2-[2-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium?
The IUPAC name of dodecyl-dimethyl-[2-[2-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium (CID 54223831) is dodecyl-dimethyl-[2-[2-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium.
What is the SMILES notation for dodecyl-dimethyl-[2-[2-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium?
The canonical SMILES for dodecyl-dimethyl-[2-[2-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium is CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1CCC(=O)C(F)(F)F.
What is the InChIKey of dodecyl-dimethyl-[2-[2-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium?
The InChIKey is QELVGGQKSAFLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43F3NO2/c1-4-5-6-7-8-9-10-11-12-15-20-30(2,3)21-22-32-24-17-14-13-16-23(24)18-19-25(31)26(27,28)29/h13-14,16-17H,4-12,15,18-22H2,1-3H3/q+1.
What are the key properties of dodecyl-dimethyl-[2-[2-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium?
dodecyl-dimethyl-[2-[2-(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-[2-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]azanium is sourced from PubChem (CID 54223831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).