1-butyl-3-ethylpyridin-1-ium hexafluorophosphate

C11H18F6NP — CID 140627235

IUPAC1-butyl-3-ethylpyridin-1-ium hexafluorophosphate
SMILESCCCC[n+]1cccc(CC)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C11H18N.F6P/c1-3-5-8-12-9-6-7-11(4-2)10-12;1-7(2,3,4,5)6/h6-7,9-10H,3-5,8H2,1-2H3;/q+1;-1
InChIKeyBPDXYTGDPCXBKM-UHFFFAOYSA-N
MW309.23 g/mol
LogP5.72
Rot. Bonds4

About 1-butyl-3-ethylpyridin-1-ium hexafluorophosphate

1-butyl-3-ethylpyridin-1-ium hexafluorophosphate (PubChem CID 140627235) has the molecular formula C11H18F6NP and a molecular weight of 309.23 g/mol. Its IUPAC name is 1-butyl-3-ethylpyridin-1-ium hexafluorophosphate.

Molecular Properties

Compound Name1-butyl-3-ethylpyridin-1-ium hexafluorophosphate
PubChem CID140627235
Molecular FormulaC11H18F6NP
Molecular Weight309.23 g/mol
Exact Mass309.11
IUPAC Name1-butyl-3-ethylpyridin-1-ium hexafluorophosphate
SMILESCCCC[n+]1cccc(CC)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C11H18N.F6P/c1-3-5-8-12-9-6-7-11(4-2)10-12;1-7(2,3,4,5)6/h6-7,9-10H,3-5,8H2,1-2H3;/q+1;-1
InChIKeyBPDXYTGDPCXBKM-UHFFFAOYSA-N
XLogP5.72
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.23
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-ethylpyridin-1-ium
CID 66672600
3-ethyl-1-octylpyridin-1-ium fluoride
CID 171570850
1-butyl-3-pentylpyridin-1-ium
CID 11845919
1-decyl-3-ethylpyridin-1-ium;methanesulfonic acid
CID 175583411
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
3-butyl-1-pentylpyridin-1-ium fluoride
CID 171571112
3-decyl-1-nonylpyridin-1-ium
CID 69391901
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
3-nonadecyl-1-tridecylpyridin-1-ium
CID 69393724

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethylpyridin-1-ium hexafluorophosphate?
The IUPAC name of 1-butyl-3-ethylpyridin-1-ium hexafluorophosphate (CID 140627235) is 1-butyl-3-ethylpyridin-1-ium hexafluorophosphate.
What is the SMILES notation for 1-butyl-3-ethylpyridin-1-ium hexafluorophosphate?
The canonical SMILES for 1-butyl-3-ethylpyridin-1-ium hexafluorophosphate is CCCC[n+]1cccc(CC)c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-butyl-3-ethylpyridin-1-ium hexafluorophosphate?
The InChIKey is BPDXYTGDPCXBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N.F6P/c1-3-5-8-12-9-6-7-11(4-2)10-12;1-7(2,3,4,5)6/h6-7,9-10H,3-5,8H2,1-2H3;/q+1;-1.
What are the key properties of 1-butyl-3-ethylpyridin-1-ium hexafluorophosphate?
1-butyl-3-ethylpyridin-1-ium hexafluorophosphate has a molecular weight of 309.23 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethylpyridin-1-ium hexafluorophosphate is sourced from PubChem (CID 140627235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).