1-octyl-4-propylpyridin-1-ium

C16H28N+ — CID 18377811

IUPAC1-octyl-4-propylpyridin-1-ium
SMILESCCCCCCCC[n+]1ccc(CCC)cc1
InChIInChI=1S/C16H28N/c1-3-5-6-7-8-9-13-17-14-11-16(10-4-2)12-15-17/h11-12,14-15H,3-10,13H2,1-2H3/q+1
InChIKeyVSSPCGDUXLVJAY-UHFFFAOYSA-N
MW234.41 g/mol
LogP4.29
Rot. Bonds9

About 1-octyl-4-propylpyridin-1-ium

1-octyl-4-propylpyridin-1-ium (PubChem CID 18377811) has the molecular formula C16H28N+ and a molecular weight of 234.41 g/mol. Its IUPAC name is 1-octyl-4-propylpyridin-1-ium.

Molecular Properties

Compound Name1-octyl-4-propylpyridin-1-ium
PubChem CID18377811
Molecular FormulaC16H28N+
Molecular Weight234.41 g/mol
Exact Mass234.22
IUPAC Name1-octyl-4-propylpyridin-1-ium
SMILESCCCCCCCC[n+]1ccc(CCC)cc1
InChIInChI=1S/C16H28N/c1-3-5-6-7-8-9-13-17-14-11-16(10-4-2)12-15-17/h11-12,14-15H,3-10,13H2,1-2H3/q+1
InChIKeyVSSPCGDUXLVJAY-UHFFFAOYSA-N
XLogP4.29
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-hexadecyl-4-propylpyridin-1-ium
CID 69389334
1-hexyl-4-propylpyridin-1-ium fluoride
CID 171571557
1-nonyl-4-propylpyridin-1-ium fluoride
CID 171569989
1-pentyl-4-propylpyridin-1-ium
CID 69394623
1-pentadecyl-4-tetradecylpyridin-1-ium
CID 69388055
1-nonyl-4-octylpyridin-1-ium
CID 69390561
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-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084
4-hexyl-1-pentylpyridin-1-ium
CID 69396587

Frequently Asked Questions

What is the IUPAC name of 1-octyl-4-propylpyridin-1-ium?
The IUPAC name of 1-octyl-4-propylpyridin-1-ium (CID 18377811) is 1-octyl-4-propylpyridin-1-ium.
What is the SMILES notation for 1-octyl-4-propylpyridin-1-ium?
The canonical SMILES for 1-octyl-4-propylpyridin-1-ium is CCCCCCCC[n+]1ccc(CCC)cc1.
What is the InChIKey of 1-octyl-4-propylpyridin-1-ium?
The InChIKey is VSSPCGDUXLVJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N/c1-3-5-6-7-8-9-13-17-14-11-16(10-4-2)12-15-17/h11-12,14-15H,3-10,13H2,1-2H3/q+1.
What are the key properties of 1-octyl-4-propylpyridin-1-ium?
1-octyl-4-propylpyridin-1-ium has a molecular weight of 234.41 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-propylpyridin-1-ium is sourced from PubChem (CID 18377811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).