1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide

C14H20BF8N — CID 87860907

IUPAC1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
SMILESCCCCCC[n+]1cccc(C)c1.F[B-](F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H20N.C2BF8/c1-3-4-5-6-9-13-10-7-8-12(2)11-13;4-1(5,2(6,7)8)3(9,10)11/h7-8,10-11H,3-6,9H2,1-2H3;/q+1;-1
InChIKeyGMRHIHBVYKPSRH-UHFFFAOYSA-N
MW365.12 g/mol
LogP5.43
Rot. Bonds6

About 1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide

1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide (PubChem CID 87860907) has the molecular formula C14H20BF8N and a molecular weight of 365.12 g/mol. Its IUPAC name is 1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide.

Molecular Properties

Compound Name1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
PubChem CID87860907
Molecular FormulaC14H20BF8N
Molecular Weight365.12 g/mol
Exact Mass365.16
IUPAC Name1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
SMILESCCCCCC[n+]1cccc(C)c1.F[B-](F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H20N.C2BF8/c1-3-4-5-6-9-13-10-7-8-12(2)11-13;4-1(5,2(6,7)8)3(9,10)11/h7-8,10-11H,3-6,9H2,1-2H3;/q+1;-1
InChIKeyGMRHIHBVYKPSRH-UHFFFAOYSA-N
XLogP5.43
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.12
LogP ≤ 55.43
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

4-methyl-1-nonylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
CID 87860640
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide
CID 46890477
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium
CID 141236058
1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide
CID 172850562
1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
CID 118708472
1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium
CID 132574961
CID 86295599
CID 86295599
bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane
CID 141205317
1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium
CID 24781977

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide?
The IUPAC name of 1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide (CID 87860907) is 1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide.
What is the SMILES notation for 1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide?
The canonical SMILES for 1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide is CCCCCC[n+]1cccc(C)c1.F[B-](F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide?
The InChIKey is GMRHIHBVYKPSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N.C2BF8/c1-3-4-5-6-9-13-10-7-8-12(2)11-13;4-1(5,2(6,7)8)3(9,10)11/h7-8,10-11H,3-6,9H2,1-2H3;/q+1;-1.
What are the key properties of 1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide?
1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide has a molecular weight of 365.12 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide is sourced from PubChem (CID 87860907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).