1-hexadecyl-2-pyridin-2-ylpyridin-1-ium

C26H41N2+ — CID 10367049

IUPAC1-hexadecyl-2-pyridin-2-ylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1-c1ccccn1
InChIInChI=1S/C26H41N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-28-24-19-16-21-26(28)25-20-15-17-22-27-25/h15-17,19-22,24H,2-14,18,23H2,1H3/q+1
InChIKeyJLWYRGUHDHRJCT-UHFFFAOYSA-N
MW381.63 g/mol
LogP7.52
Rot. Bonds16

About 1-hexadecyl-2-pyridin-2-ylpyridin-1-ium

1-hexadecyl-2-pyridin-2-ylpyridin-1-ium (PubChem CID 10367049) has the molecular formula C26H41N2+ and a molecular weight of 381.63 g/mol. Its IUPAC name is 1-hexadecyl-2-pyridin-2-ylpyridin-1-ium.

Molecular Properties

Compound Name1-hexadecyl-2-pyridin-2-ylpyridin-1-ium
PubChem CID10367049
Molecular FormulaC26H41N2+
Molecular Weight381.63 g/mol
Exact Mass381.33
IUPAC Name1-hexadecyl-2-pyridin-2-ylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1-c1ccccn1
InChIInChI=1S/C26H41N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-28-24-19-16-21-26(28)25-20-15-17-22-27-25/h15-17,19-22,24H,2-14,18,23H2,1H3/q+1
InChIKeyJLWYRGUHDHRJCT-UHFFFAOYSA-N
XLogP7.52
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.63
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-pentadecyl-2-pyridin-2-ylpyridin-1-ium
CID 10003749
1-octadecyl-2-pyridin-2-ylpyridin-1-ium bromide
CID 10254975
1-nonyl-2-pyridin-2-ylpyridin-1-ium bromide
CID 11726206
(5Z,7Z)-1-[5-(2-pyridin-2-ylpyridin-1-ium-1-yl)pentyl]pyrido[2,3-c]azocin-1-ium bromide
CID 5382361
1-decyl-2-fluoropyrimidin-1-ium
CID 70420703
1-decyl-2-octylpyridin-1-ium chloride
CID 67784709
2-(2-pentyl-1H-pyrazol-2-ium-5-yl)pyridine chloride
CID 139163628
2-bromo-1-octadecylpyridin-1-ium
CID 159905409
1-dodecyl-2-ethylpyridin-1-ium
CID 57483554
2-bromo-1-docosylpyridin-1-ium
CID 174958496
1-hexylpyridin-1-ium-2-amine
CID 12924167
1-heptyl-2-pyridin-1-ium-1-ylpyridin-1-ium dichloride
CID 70005221

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-2-pyridin-2-ylpyridin-1-ium?
The IUPAC name of 1-hexadecyl-2-pyridin-2-ylpyridin-1-ium (CID 10367049) is 1-hexadecyl-2-pyridin-2-ylpyridin-1-ium.
What is the SMILES notation for 1-hexadecyl-2-pyridin-2-ylpyridin-1-ium?
The canonical SMILES for 1-hexadecyl-2-pyridin-2-ylpyridin-1-ium is CCCCCCCCCCCCCCCC[n+]1ccccc1-c1ccccn1.
What is the InChIKey of 1-hexadecyl-2-pyridin-2-ylpyridin-1-ium?
The InChIKey is JLWYRGUHDHRJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-28-24-19-16-21-26(28)25-20-15-17-22-27-25/h15-17,19-22,24H,2-14,18,23H2,1H3/q+1.
What are the key properties of 1-hexadecyl-2-pyridin-2-ylpyridin-1-ium?
1-hexadecyl-2-pyridin-2-ylpyridin-1-ium has a molecular weight of 381.63 g/mol, XLogP of 7.52, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-2-pyridin-2-ylpyridin-1-ium is sourced from PubChem (CID 10367049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).