1-hexyl-2-(3-hexylpyridin-1-ium-1-yl)pyridin-1-ium

C22H34N2+2 — CID 70524233

IUPAC1-hexyl-2-(3-hexylpyridin-1-ium-1-yl)pyridin-1-ium
SMILESCCCCCCc1ccc[n+](-c2cccc[n+]2CCCCCC)c1
InChIInChI=1S/C22H34N2/c1-3-5-7-9-14-21-15-13-19-24(20-21)22-16-10-12-18-23(22)17-11-8-6-4-2/h10,12-13,15-16,18-20H,3-9,11,14,17H2,1-2H3/q+2
InChIKeyQHVKVNSKDYFVFN-UHFFFAOYSA-N
MW326.53 g/mol
LogP4.95
Rot. Bonds11

About 1-hexyl-2-(3-hexylpyridin-1-ium-1-yl)pyridin-1-ium

1-hexyl-2-(3-hexylpyridin-1-ium-1-yl)pyridin-1-ium (PubChem CID 70524233) has the molecular formula C22H34N2+2 and a molecular weight of 326.53 g/mol. Its IUPAC name is 1-hexyl-2-(3-hexylpyridin-1-ium-1-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-hexyl-2-(3-hexylpyridin-1-ium-1-yl)pyridin-1-ium
PubChem CID70524233
Molecular FormulaC22H34N2+2
Molecular Weight326.53 g/mol
Exact Mass326.27
IUPAC Name1-hexyl-2-(3-hexylpyridin-1-ium-1-yl)pyridin-1-ium
SMILESCCCCCCc1ccc[n+](-c2cccc[n+]2CCCCCC)c1
InChIInChI=1S/C22H34N2/c1-3-5-7-9-14-21-15-13-19-24(20-21)22-16-10-12-18-23(22)17-11-8-6-4-2/h10,12-13,15-16,18-20H,3-9,11,14,17H2,1-2H3/q+2
InChIKeyQHVKVNSKDYFVFN-UHFFFAOYSA-N
XLogP4.95
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 54.95
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

2-pyridin-1-ium-1-yl-1-tetradecylpyridin-1-ium
CID 67556970
1-heptyl-2-pyridin-1-ium-1-ylpyridin-1-ium dichloride
CID 70005221
1-nonadecyl-3-octylpyridin-1-ium
CID 69390200
3-decyl-1-nonylpyridin-1-ium
CID 69391901
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
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-hexyl-3-tridecylpyridin-1-ium
CID 69392131
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
1-dodecyl-3-heptylpyridin-1-ium
CID 69392967

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-(3-hexylpyridin-1-ium-1-yl)pyridin-1-ium?
The IUPAC name of 1-hexyl-2-(3-hexylpyridin-1-ium-1-yl)pyridin-1-ium (CID 70524233) is 1-hexyl-2-(3-hexylpyridin-1-ium-1-yl)pyridin-1-ium.
What is the SMILES notation for 1-hexyl-2-(3-hexylpyridin-1-ium-1-yl)pyridin-1-ium?
The canonical SMILES for 1-hexyl-2-(3-hexylpyridin-1-ium-1-yl)pyridin-1-ium is CCCCCCc1ccc[n+](-c2cccc[n+]2CCCCCC)c1.
What is the InChIKey of 1-hexyl-2-(3-hexylpyridin-1-ium-1-yl)pyridin-1-ium?
The InChIKey is QHVKVNSKDYFVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2/c1-3-5-7-9-14-21-15-13-19-24(20-21)22-16-10-12-18-23(22)17-11-8-6-4-2/h10,12-13,15-16,18-20H,3-9,11,14,17H2,1-2H3/q+2.
What are the key properties of 1-hexyl-2-(3-hexylpyridin-1-ium-1-yl)pyridin-1-ium?
1-hexyl-2-(3-hexylpyridin-1-ium-1-yl)pyridin-1-ium has a molecular weight of 326.53 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-(3-hexylpyridin-1-ium-1-yl)pyridin-1-ium is sourced from PubChem (CID 70524233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).