4-butyl-1-undecylpyridin-1-ium acetate

C22H39NO2 — CID 171570834

IUPAC4-butyl-1-undecylpyridin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCCC[n+]1ccc(CCCC)cc1
InChIInChI=1S/C20H36N.C2H4O2/c1-3-5-7-8-9-10-11-12-13-17-21-18-15-20(16-19-21)14-6-4-2;1-2(3)4/h15-16,18-19H,3-14,17H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyPHIRUDIGDNHUFE-UHFFFAOYSA-M
MW349.56 g/mol
LogP4.60
Rot. Bonds13

About 4-butyl-1-undecylpyridin-1-ium acetate

4-butyl-1-undecylpyridin-1-ium acetate (PubChem CID 171570834) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is 4-butyl-1-undecylpyridin-1-ium acetate.

Molecular Properties

Compound Name4-butyl-1-undecylpyridin-1-ium acetate
PubChem CID171570834
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Name4-butyl-1-undecylpyridin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCCC[n+]1ccc(CCCC)cc1
InChIInChI=1S/C20H36N.C2H4O2/c1-3-5-7-8-9-10-11-12-13-17-21-18-15-20(16-19-21)14-6-4-2;1-2(3)4/h15-16,18-19H,3-14,17H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyPHIRUDIGDNHUFE-UHFFFAOYSA-M
XLogP4.60
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 54.60
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-butyl-4-propylpyridin-1-ium acetate
CID 171570431
4-butyl-1-dodecylpyridin-1-ium chloride
CID 22164599
1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084
4-hexyl-1-pentylpyridin-1-ium
CID 69396587
1-octadecyl-4-octylpyridin-1-ium
CID 69390260
4-decyl-1-nonadecylpyridin-1-ium
CID 69394028
4-dodecyl-1-pentylpyridin-1-ium
CID 69391900
1-pentadecyl-4-tetradecylpyridin-1-ium
CID 69388055
1-nonyl-4-octylpyridin-1-ium
CID 69390561
1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium
CID 132541159
1-nonyl-4-octadecylpyridin-1-ium
CID 69394082

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-undecylpyridin-1-ium acetate?
The IUPAC name of 4-butyl-1-undecylpyridin-1-ium acetate (CID 171570834) is 4-butyl-1-undecylpyridin-1-ium acetate.
What is the SMILES notation for 4-butyl-1-undecylpyridin-1-ium acetate?
The canonical SMILES for 4-butyl-1-undecylpyridin-1-ium acetate is CC(=O)[O-].CCCCCCCCCCC[n+]1ccc(CCCC)cc1.
What is the InChIKey of 4-butyl-1-undecylpyridin-1-ium acetate?
The InChIKey is PHIRUDIGDNHUFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H36N.C2H4O2/c1-3-5-7-8-9-10-11-12-13-17-21-18-15-20(16-19-21)14-6-4-2;1-2(3)4/h15-16,18-19H,3-14,17H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 4-butyl-1-undecylpyridin-1-ium acetate?
4-butyl-1-undecylpyridin-1-ium acetate has a molecular weight of 349.56 g/mol, XLogP of 4.60, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-undecylpyridin-1-ium acetate is sourced from PubChem (CID 171570834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).