methyl(trioctyl)azanium;2,2,2-trifluoroacetate

C27H54F3NO2 — CID 14766720

IUPACmethyl(trioctyl)azanium;2,2,2-trifluoroacetate
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H54N.C2HF3O2/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;3-2(4,5)1(6)7/h5-25H2,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyOEDJAKMCWJUAHH-UHFFFAOYSA-M
MW481.73 g/mol
LogP7.81
Rot. Bonds21

About methyl(trioctyl)azanium;2,2,2-trifluoroacetate

methyl(trioctyl)azanium;2,2,2-trifluoroacetate (PubChem CID 14766720) has the molecular formula C27H54F3NO2 and a molecular weight of 481.73 g/mol. Its IUPAC name is methyl(trioctyl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethyl(trioctyl)azanium;2,2,2-trifluoroacetate
PubChem CID14766720
Molecular FormulaC27H54F3NO2
Molecular Weight481.73 g/mol
Exact Mass481.41
IUPAC Namemethyl(trioctyl)azanium;2,2,2-trifluoroacetate
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H54N.C2HF3O2/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;3-2(4,5)1(6)7/h5-25H2,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyOEDJAKMCWJUAHH-UHFFFAOYSA-M
XLogP7.81
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.73
LogP ≤ 57.81
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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Frequently Asked Questions

What is the IUPAC name of methyl(trioctyl)azanium;2,2,2-trifluoroacetate?
The IUPAC name of methyl(trioctyl)azanium;2,2,2-trifluoroacetate (CID 14766720) is methyl(trioctyl)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for methyl(trioctyl)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for methyl(trioctyl)azanium;2,2,2-trifluoroacetate is CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=C([O-])C(F)(F)F.
What is the InChIKey of methyl(trioctyl)azanium;2,2,2-trifluoroacetate?
The InChIKey is OEDJAKMCWJUAHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H54N.C2HF3O2/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;3-2(4,5)1(6)7/h5-25H2,1-4H3;(H,6,7)/q+1;/p-1.
What are the key properties of methyl(trioctyl)azanium;2,2,2-trifluoroacetate?
methyl(trioctyl)azanium;2,2,2-trifluoroacetate has a molecular weight of 481.73 g/mol, XLogP of 7.81, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(trioctyl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 14766720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).