1-hexyl-4-nonan-5-ylpyridin-1-ium

C20H36N+ — CID 71367879

IUPAC1-hexyl-4-nonan-5-ylpyridin-1-ium
SMILESCCCCCC[n+]1ccc(C(CCCC)CCCC)cc1
InChIInChI=1S/C20H36N/c1-4-7-10-11-16-21-17-14-20(15-18-21)19(12-8-5-2)13-9-6-3/h14-15,17-19H,4-13,16H2,1-3H3/q+1
InChIKeyMIOMJGDWUHGNBE-UHFFFAOYSA-N
MW290.52 g/mol
LogP6.02
Rot. Bonds12

About 1-hexyl-4-nonan-5-ylpyridin-1-ium

1-hexyl-4-nonan-5-ylpyridin-1-ium (PubChem CID 71367879) has the molecular formula C20H36N+ and a molecular weight of 290.52 g/mol. Its IUPAC name is 1-hexyl-4-nonan-5-ylpyridin-1-ium.

Molecular Properties

Compound Name1-hexyl-4-nonan-5-ylpyridin-1-ium
PubChem CID71367879
Molecular FormulaC20H36N+
Molecular Weight290.52 g/mol
Exact Mass290.28
IUPAC Name1-hexyl-4-nonan-5-ylpyridin-1-ium
SMILESCCCCCC[n+]1ccc(C(CCCC)CCCC)cc1
InChIInChI=1S/C20H36N/c1-4-7-10-11-16-21-17-14-20(15-18-21)19(12-8-5-2)13-9-6-3/h14-15,17-19H,4-13,16H2,1-3H3/q+1
InChIKeyMIOMJGDWUHGNBE-UHFFFAOYSA-N
XLogP6.02
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.52
LogP ≤ 56.02
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

4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride
CID 11804430
1-butyl-4-hexadecan-7-ylpyridin-1-ium chloride
CID 23338467
4-propan-2-yl-1-tridecylpyridin-1-ium
CID 69404783
4-propan-2-yl-1-undecylpyridin-1-ium
CID 69406935
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
1-decylpyridin-1-ium-4-amine bromide
CID 44656372
1-nonyl-4-octadecylpyridin-1-ium
CID 69394082

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-nonan-5-ylpyridin-1-ium?
The IUPAC name of 1-hexyl-4-nonan-5-ylpyridin-1-ium (CID 71367879) is 1-hexyl-4-nonan-5-ylpyridin-1-ium.
What is the SMILES notation for 1-hexyl-4-nonan-5-ylpyridin-1-ium?
The canonical SMILES for 1-hexyl-4-nonan-5-ylpyridin-1-ium is CCCCCC[n+]1ccc(C(CCCC)CCCC)cc1.
What is the InChIKey of 1-hexyl-4-nonan-5-ylpyridin-1-ium?
The InChIKey is MIOMJGDWUHGNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N/c1-4-7-10-11-16-21-17-14-20(15-18-21)19(12-8-5-2)13-9-6-3/h14-15,17-19H,4-13,16H2,1-3H3/q+1.
What are the key properties of 1-hexyl-4-nonan-5-ylpyridin-1-ium?
1-hexyl-4-nonan-5-ylpyridin-1-ium has a molecular weight of 290.52 g/mol, XLogP of 6.02, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-nonan-5-ylpyridin-1-ium is sourced from PubChem (CID 71367879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).