1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium

C19H28N2+2 — CID 68551074

IUPAC1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCCCCCCC[n+]1ccc(-c2cc[n+](CC)cc2)cc1
InChIInChI=1S/C19H28N2/c1-3-5-6-7-8-13-21-16-11-19(12-17-21)18-9-14-20(4-2)15-10-18/h9-12,14-17H,3-8,13H2,1-2H3/q+2
InChIKeyBKJSUAOVRWIKGG-UHFFFAOYSA-N
MW284.45 g/mol
LogP3.92
Rot. Bonds8

About 1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium

1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 68551074) has the molecular formula C19H28N2+2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID68551074
Molecular FormulaC19H28N2+2
Molecular Weight284.45 g/mol
Exact Mass284.22
IUPAC Name1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCCCCCCC[n+]1ccc(-c2cc[n+](CC)cc2)cc1
InChIInChI=1S/C19H28N2/c1-3-5-6-7-8-13-21-16-11-19(12-17-21)18-9-14-20(4-2)15-10-18/h9-12,14-17H,3-8,13H2,1-2H3/q+2
InChIKeyBKJSUAOVRWIKGG-UHFFFAOYSA-N
XLogP3.92
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 53.92
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-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-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
1-methyl-4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 3495746
1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68546640
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156
11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol
CID 101273355
1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride
CID 172790212
methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium
CID 71429108
4-pyridin-4-yl-1-tetradecylpyridin-1-ium bromide
CID 70685881
1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate
CID 71429109

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of 1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium (CID 68551074) is 1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for 1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for 1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium is CCCCCCC[n+]1ccc(-c2cc[n+](CC)cc2)cc1.
What is the InChIKey of 1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is BKJSUAOVRWIKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2/c1-3-5-6-7-8-13-21-16-11-19(12-17-21)18-9-14-20(4-2)15-10-18/h9-12,14-17H,3-8,13H2,1-2H3/q+2.
What are the key properties of 1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium?
1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 284.45 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 68551074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).