3-butyl-1-octylpyridin-1-ium acetate

C19H33NO2 — CID 171569545

IUPAC3-butyl-1-octylpyridin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCC[n+]1cccc(CCCC)c1
InChIInChI=1S/C17H30N.C2H4O2/c1-3-5-7-8-9-10-14-18-15-11-13-17(16-18)12-6-4-2;1-2(3)4/h11,13,15-16H,3-10,12,14H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyDFUCOLRXRQSIGV-UHFFFAOYSA-M
MW307.48 g/mol
LogP3.43
Rot. Bonds10

About 3-butyl-1-octylpyridin-1-ium acetate

3-butyl-1-octylpyridin-1-ium acetate (PubChem CID 171569545) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is 3-butyl-1-octylpyridin-1-ium acetate.

Molecular Properties

Compound Name3-butyl-1-octylpyridin-1-ium acetate
PubChem CID171569545
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name3-butyl-1-octylpyridin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCC[n+]1cccc(CCCC)c1
InChIInChI=1S/C17H30N.C2H4O2/c1-3-5-7-8-9-10-14-18-15-11-13-17(16-18)12-6-4-2;1-2(3)4/h11,13,15-16H,3-10,12,14H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyDFUCOLRXRQSIGV-UHFFFAOYSA-M
XLogP3.43
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 53.43
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

3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
3-butyl-1-heptylpyridin-1-ium
CID 69397498
3-butyl-1-octadecylpyridin-1-ium
CID 69394890
3-butyl-1-decylpyridin-1-ium;methanesulfonate
CID 171571359
3-nonadecyl-1-tridecylpyridin-1-ium
CID 69393724
3-octyl-1-undecylpyridin-1-ium
CID 69390098
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-decyl-1-nonylpyridin-1-ium
CID 69391901
1-dodecyl-3-heptylpyridin-1-ium
CID 69392967
1-nonadecyl-3-octylpyridin-1-ium
CID 69390200

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-octylpyridin-1-ium acetate?
The IUPAC name of 3-butyl-1-octylpyridin-1-ium acetate (CID 171569545) is 3-butyl-1-octylpyridin-1-ium acetate.
What is the SMILES notation for 3-butyl-1-octylpyridin-1-ium acetate?
The canonical SMILES for 3-butyl-1-octylpyridin-1-ium acetate is CC(=O)[O-].CCCCCCCC[n+]1cccc(CCCC)c1.
What is the InChIKey of 3-butyl-1-octylpyridin-1-ium acetate?
The InChIKey is DFUCOLRXRQSIGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H30N.C2H4O2/c1-3-5-7-8-9-10-14-18-15-11-13-17(16-18)12-6-4-2;1-2(3)4/h11,13,15-16H,3-10,12,14H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 3-butyl-1-octylpyridin-1-ium acetate?
3-butyl-1-octylpyridin-1-ium acetate has a molecular weight of 307.48 g/mol, XLogP of 3.43, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-octylpyridin-1-ium acetate is sourced from PubChem (CID 171569545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).