2-ethyl-1-hexylpyridin-1-ium acetate

C15H25NO2 — CID 171570105

IUPAC2-ethyl-1-hexylpyridin-1-ium acetate
SMILESCC(=O)[O-].CCCCCC[n+]1ccccc1CC
InChIInChI=1S/C13H22N.C2H4O2/c1-3-5-6-8-11-14-12-9-7-10-13(14)4-2;1-2(3)4/h7,9-10,12H,3-6,8,11H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyJKIDXNTWSDAELT-UHFFFAOYSA-M
MW251.37 g/mol
LogP1.87
Rot. Bonds6

About 2-ethyl-1-hexylpyridin-1-ium acetate

2-ethyl-1-hexylpyridin-1-ium acetate (PubChem CID 171570105) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 2-ethyl-1-hexylpyridin-1-ium acetate.

Molecular Properties

Compound Name2-ethyl-1-hexylpyridin-1-ium acetate
PubChem CID171570105
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name2-ethyl-1-hexylpyridin-1-ium acetate
SMILESCC(=O)[O-].CCCCCC[n+]1ccccc1CC
InChIInChI=1S/C13H22N.C2H4O2/c1-3-5-6-8-11-14-12-9-7-10-13(14)4-2;1-2(3)4/h7,9-10,12H,3-6,8,11H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyJKIDXNTWSDAELT-UHFFFAOYSA-M
XLogP1.87
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.87
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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Related Compounds

1-dodecyl-2-ethylpyridin-1-ium
CID 57483554
2-ethyl-1-hexylpyridin-1-ium fluoride
CID 171571226
2-ethyl-1-undecylpyridin-1-ium;methanesulfonate
CID 171570336
2-ethyl-1-heptylpyridin-1-ium;methanesulfonate
CID 171569882
1-decyl-2-ethylpyridin-1-ium cyanide
CID 171570055
1-(1-hexadecylpyridin-1-ium-2-yl)hexadecan-2-one
CID 66697224
1-butyl-2-ethylpyridin-1-ium cyanide
CID 171571156
2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium
CID 101475531
2-pentyl-1-[12-(2-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium
CID 24865578
2-butyl-1-dodecylpyridin-1-ium
CID 171570143
2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 102323866
2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
CID 175685303

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-hexylpyridin-1-ium acetate?
The IUPAC name of 2-ethyl-1-hexylpyridin-1-ium acetate (CID 171570105) is 2-ethyl-1-hexylpyridin-1-ium acetate.
What is the SMILES notation for 2-ethyl-1-hexylpyridin-1-ium acetate?
The canonical SMILES for 2-ethyl-1-hexylpyridin-1-ium acetate is CC(=O)[O-].CCCCCC[n+]1ccccc1CC.
What is the InChIKey of 2-ethyl-1-hexylpyridin-1-ium acetate?
The InChIKey is JKIDXNTWSDAELT-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N.C2H4O2/c1-3-5-6-8-11-14-12-9-7-10-13(14)4-2;1-2(3)4/h7,9-10,12H,3-6,8,11H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 2-ethyl-1-hexylpyridin-1-ium acetate?
2-ethyl-1-hexylpyridin-1-ium acetate has a molecular weight of 251.37 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-hexylpyridin-1-ium acetate is sourced from PubChem (CID 171570105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).