3-butyl-1-hexadecylpyridin-1-ium

C25H46N+ — CID 69391952

IUPAC3-butyl-1-hexadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1cccc(CCCC)c1
InChIInChI=1S/C25H46N/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-26-23-19-21-25(24-26)20-6-4-2/h19,21,23-24H,3-18,20,22H2,1-2H3/q+1
InChIKeyARTGYHCAZSFSOB-UHFFFAOYSA-N
MW360.65 g/mol
LogP7.80
Rot. Bonds18

About 3-butyl-1-hexadecylpyridin-1-ium

3-butyl-1-hexadecylpyridin-1-ium (PubChem CID 69391952) has the molecular formula C25H46N+ and a molecular weight of 360.65 g/mol. Its IUPAC name is 3-butyl-1-hexadecylpyridin-1-ium.

Molecular Properties

Compound Name3-butyl-1-hexadecylpyridin-1-ium
PubChem CID69391952
Molecular FormulaC25H46N+
Molecular Weight360.65 g/mol
Exact Mass360.36
IUPAC Name3-butyl-1-hexadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1cccc(CCCC)c1
InChIInChI=1S/C25H46N/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-26-23-19-21-25(24-26)20-6-4-2/h19,21,23-24H,3-18,20,22H2,1-2H3/q+1
InChIKeyARTGYHCAZSFSOB-UHFFFAOYSA-N
XLogP7.80
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.65
LogP ≤ 57.80
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

3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
3-butyl-1-heptylpyridin-1-ium
CID 69397498
3-butyl-1-octadecylpyridin-1-ium
CID 69394890
1-dodecyl-3-heptylpyridin-1-ium
CID 69392967
3-octyl-1-undecylpyridin-1-ium
CID 69390098
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
3-decyl-1-nonylpyridin-1-ium
CID 69391901
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
1-nonadecyl-3-octylpyridin-1-ium
CID 69390200
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
1-hexyl-3-tridecylpyridin-1-ium
CID 69392131

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-hexadecylpyridin-1-ium?
The IUPAC name of 3-butyl-1-hexadecylpyridin-1-ium (CID 69391952) is 3-butyl-1-hexadecylpyridin-1-ium.
What is the SMILES notation for 3-butyl-1-hexadecylpyridin-1-ium?
The canonical SMILES for 3-butyl-1-hexadecylpyridin-1-ium is CCCCCCCCCCCCCCCC[n+]1cccc(CCCC)c1.
What is the InChIKey of 3-butyl-1-hexadecylpyridin-1-ium?
The InChIKey is ARTGYHCAZSFSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-26-23-19-21-25(24-26)20-6-4-2/h19,21,23-24H,3-18,20,22H2,1-2H3/q+1.
What are the key properties of 3-butyl-1-hexadecylpyridin-1-ium?
3-butyl-1-hexadecylpyridin-1-ium has a molecular weight of 360.65 g/mol, XLogP of 7.80, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-hexadecylpyridin-1-ium is sourced from PubChem (CID 69391952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).