4-methyl-1-nonylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide

C17H26BF8N — CID 87860640

IUPAC4-methyl-1-nonylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
SMILESCCCCCCCCC[n+]1ccc(C)cc1.F[B-](F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H26N.C2BF8/c1-3-4-5-6-7-8-9-12-16-13-10-15(2)11-14-16;4-1(5,2(6,7)8)3(9,10)11/h10-11,13-14H,3-9,12H2,1-2H3;/q+1;-1
InChIKeyCPYXGWFGUIPJHP-UHFFFAOYSA-N
MW407.20 g/mol
LogP6.60
Rot. Bonds9

About 4-methyl-1-nonylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide

4-methyl-1-nonylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide (PubChem CID 87860640) has the molecular formula C17H26BF8N and a molecular weight of 407.20 g/mol. Its IUPAC name is 4-methyl-1-nonylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide.

Molecular Properties

Compound Name4-methyl-1-nonylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
PubChem CID87860640
Molecular FormulaC17H26BF8N
Molecular Weight407.20 g/mol
Exact Mass407.20
IUPAC Name4-methyl-1-nonylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
SMILESCCCCCCCCC[n+]1ccc(C)cc1.F[B-](F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H26N.C2BF8/c1-3-4-5-6-7-8-9-12-16-13-10-15(2)11-14-16;4-1(5,2(6,7)8)3(9,10)11/h10-11,13-14H,3-9,12H2,1-2H3;/q+1;-1
InChIKeyCPYXGWFGUIPJHP-UHFFFAOYSA-N
XLogP6.60
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.20
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
CID 87860907
4-methyl-1-nonylpyridin-1-ium hexafluorophosphate
CID 158312080
1-butyl-4-methylpyridin-1-ium;copper;tetrafluoroborate
CID 87482027
1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate
CID 171615379
sodium;1-butyl-4-methylpyridin-1-ium;hydride;tetrafluoroborate
CID 173026044
4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 10813744
4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium;tetrahydrobromide
CID 174105717
4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide
CID 10527247
hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(4-methyl-1-pentylpyridin-1-ium)
CID 173063522
4-methyl-1-(3-undecylsulfanylpropyl)pyridin-1-ium
CID 132574963
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-nonylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide?
The IUPAC name of 4-methyl-1-nonylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide (CID 87860640) is 4-methyl-1-nonylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide.
What is the SMILES notation for 4-methyl-1-nonylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide?
The canonical SMILES for 4-methyl-1-nonylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide is CCCCCCCCC[n+]1ccc(C)cc1.F[B-](F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-methyl-1-nonylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide?
The InChIKey is CPYXGWFGUIPJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N.C2BF8/c1-3-4-5-6-7-8-9-12-16-13-10-15(2)11-14-16;4-1(5,2(6,7)8)3(9,10)11/h10-11,13-14H,3-9,12H2,1-2H3;/q+1;-1.
What are the key properties of 4-methyl-1-nonylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide?
4-methyl-1-nonylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide has a molecular weight of 407.20 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-nonylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide is sourced from PubChem (CID 87860640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).