1-hexadecylpyridin-1-ium;2,2,2-trifluoroacetate

C23H38F3NO2 — CID 68553285

IUPAC1-hexadecylpyridin-1-ium;2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H38N.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;3-2(4,5)1(6)7/h15,17-18,20-21H,2-14,16,19H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyMRFDVARXUVKTJR-UHFFFAOYSA-M
MW417.56 g/mol
LogP5.75
Rot. Bonds15

About 1-hexadecylpyridin-1-ium;2,2,2-trifluoroacetate

1-hexadecylpyridin-1-ium;2,2,2-trifluoroacetate (PubChem CID 68553285) has the molecular formula C23H38F3NO2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 1-hexadecylpyridin-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-hexadecylpyridin-1-ium;2,2,2-trifluoroacetate
PubChem CID68553285
Molecular FormulaC23H38F3NO2
Molecular Weight417.56 g/mol
Exact Mass417.29
IUPAC Name1-hexadecylpyridin-1-ium;2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H38N.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;3-2(4,5)1(6)7/h15,17-18,20-21H,2-14,16,19H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyMRFDVARXUVKTJR-UHFFFAOYSA-M
XLogP5.75
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.56
LogP ≤ 55.75
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexadecylpyridin-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-hexadecylpyridin-1-ium;2,2,2-trifluoroacetate (CID 68553285) is 1-hexadecylpyridin-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-hexadecylpyridin-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-hexadecylpyridin-1-ium;2,2,2-trifluoroacetate is CCCCCCCCCCCCCCCC[n+]1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-hexadecylpyridin-1-ium;2,2,2-trifluoroacetate?
The InChIKey is MRFDVARXUVKTJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;3-2(4,5)1(6)7/h15,17-18,20-21H,2-14,16,19H2,1H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1-hexadecylpyridin-1-ium;2,2,2-trifluoroacetate?
1-hexadecylpyridin-1-ium;2,2,2-trifluoroacetate has a molecular weight of 417.56 g/mol, XLogP of 5.75, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylpyridin-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 68553285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).