1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyridin-1-ium

C15H9F17N+ — CID 87371913

IUPAC1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyridin-1-ium
SMILESCC[n+]1ccccc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H9F17N/c1-2-33-6-4-3-5-7(33)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h3-6H,2H2,1H3/q+1
InChIKeyMGGYMSUGYPUBJI-UHFFFAOYSA-N
MW526.21 g/mol
LogP6.46
Rot. Bonds8

About 1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyridin-1-ium

1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyridin-1-ium (PubChem CID 87371913) has the molecular formula C15H9F17N+ and a molecular weight of 526.21 g/mol. Its IUPAC name is 1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyridin-1-ium.

Molecular Properties

Compound Name1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyridin-1-ium
PubChem CID87371913
Molecular FormulaC15H9F17N+
Molecular Weight526.21 g/mol
Exact Mass526.05
IUPAC Name1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyridin-1-ium
SMILESCC[n+]1ccccc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H9F17N/c1-2-33-6-4-3-5-7(33)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h3-6H,2H2,1H3/q+1
InChIKeyMGGYMSUGYPUBJI-UHFFFAOYSA-N
XLogP6.46
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.21
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 87371946
1-ethyl-2-[(1S)-1,2,2,2-tetrafluoroethyl]pyridin-1-ium
CID 2308707
1-ethyl-2-(1,2,2,2-tetrafluoroethyl)pyridin-1-ium chloride
CID 42917288
dodecakis(1-ethyl-2-fluoropyridin-1-ium);tetraborate
CID 175130876
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)naphthalene
CID 12871981
bis(trifluoromethylsulfonyl)azanide;1-ethyl-2-methylpyridin-1-ium
CID 121235098
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol
CID 12871968
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)isoquinoline
CID 12507587
[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl] propanoate
CID 19089422
tris[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phosphane
CID 102270271
1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyridin-1-ium
CID 20802170
(E)-1-ethyl-N-(1-ethylpyridin-1-ium-2-yl)pyridin-2-imine
CID 5417857

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyridin-1-ium?
The IUPAC name of 1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyridin-1-ium (CID 87371913) is 1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyridin-1-ium.
What is the SMILES notation for 1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyridin-1-ium?
The canonical SMILES for 1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyridin-1-ium is CC[n+]1ccccc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyridin-1-ium?
The InChIKey is MGGYMSUGYPUBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F17N/c1-2-33-6-4-3-5-7(33)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h3-6H,2H2,1H3/q+1.
What are the key properties of 1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyridin-1-ium?
1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyridin-1-ium has a molecular weight of 526.21 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyridin-1-ium is sourced from PubChem (CID 87371913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).