1-butyl-4-propylpyridin-1-ium acetate

C14H23NO2 — CID 171570431

IUPAC1-butyl-4-propylpyridin-1-ium acetate
SMILESCC(=O)[O-].CCCC[n+]1ccc(CCC)cc1
InChIInChI=1S/C12H20N.C2H4O2/c1-3-5-9-13-10-7-12(6-4-2)8-11-13;1-2(3)4/h7-8,10-11H,3-6,9H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyZRIIRCAJABTGQP-UHFFFAOYSA-M
MW237.34 g/mol
LogP1.48
Rot. Bonds5

About 1-butyl-4-propylpyridin-1-ium acetate

1-butyl-4-propylpyridin-1-ium acetate (PubChem CID 171570431) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 1-butyl-4-propylpyridin-1-ium acetate.

Molecular Properties

Compound Name1-butyl-4-propylpyridin-1-ium acetate
PubChem CID171570431
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name1-butyl-4-propylpyridin-1-ium acetate
SMILESCC(=O)[O-].CCCC[n+]1ccc(CCC)cc1
InChIInChI=1S/C12H20N.C2H4O2/c1-3-5-9-13-10-7-12(6-4-2)8-11-13;1-2(3)4/h7-8,10-11H,3-6,9H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyZRIIRCAJABTGQP-UHFFFAOYSA-M
XLogP1.48
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-1-undecylpyridin-1-ium acetate
CID 171570834
1-butyl-4-propylpyridin-1-ium;methanesulfonic acid
CID 175583763
1-pentyl-4-propylpyridin-1-ium
CID 69394623
1-hexadecyl-4-propylpyridin-1-ium
CID 69389334
1-octyl-4-propylpyridin-1-ium
CID 18377811
1-hexyl-4-propylpyridin-1-ium fluoride
CID 171571557
1-nonyl-4-propylpyridin-1-ium fluoride
CID 171569989
1-butyl-4-pentylpyridin-1-ium
CID 69385762
1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate
CID 171615262
1,4-dipropylpyridin-1-ium
CID 69396586
1-(1-butylpyridin-1-ium-4-yl)ethanone bromide
CID 71696335
1-(1-heptadecylpyridin-1-ium-4-yl)propan-2-one
CID 157248599

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-propylpyridin-1-ium acetate?
The IUPAC name of 1-butyl-4-propylpyridin-1-ium acetate (CID 171570431) is 1-butyl-4-propylpyridin-1-ium acetate.
What is the SMILES notation for 1-butyl-4-propylpyridin-1-ium acetate?
The canonical SMILES for 1-butyl-4-propylpyridin-1-ium acetate is CC(=O)[O-].CCCC[n+]1ccc(CCC)cc1.
What is the InChIKey of 1-butyl-4-propylpyridin-1-ium acetate?
The InChIKey is ZRIIRCAJABTGQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20N.C2H4O2/c1-3-5-9-13-10-7-12(6-4-2)8-11-13;1-2(3)4/h7-8,10-11H,3-6,9H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-butyl-4-propylpyridin-1-ium acetate?
1-butyl-4-propylpyridin-1-ium acetate has a molecular weight of 237.34 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-propylpyridin-1-ium acetate is sourced from PubChem (CID 171570431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).