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

C21H32N2+2 — CID 102190926

IUPAC1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCCCCCCC[n+]1ccc(-c2cc[n+](CCCC)cc2)cc1
InChIInChI=1S/C21H32N2/c1-3-5-7-8-9-15-23-18-12-21(13-19-23)20-10-16-22(17-11-20)14-6-4-2/h10-13,16-19H,3-9,14-15H2,1-2H3/q+2
InChIKeyNGRNZWSNHJLTFX-UHFFFAOYSA-N
MW312.50 g/mol
LogP4.70
Rot. Bonds10

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

1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 102190926) has the molecular formula C21H32N2+2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID102190926
Molecular FormulaC21H32N2+2
Molecular Weight312.50 g/mol
Exact Mass312.26
IUPAC Name1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCCCCCCC[n+]1ccc(-c2cc[n+](CCCC)cc2)cc1
InChIInChI=1S/C21H32N2/c1-3-5-7-8-9-15-23-18-12-21(13-19-23)20-10-16-22(17-11-20)14-6-4-2/h10-13,16-19H,3-9,14-15H2,1-2H3/q+2
InChIKeyNGRNZWSNHJLTFX-UHFFFAOYSA-N
XLogP4.70
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 54.70
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-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
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-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68551074
1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68546640
1-methyl-4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 3495746
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
1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate
CID 71429109
4-pyridin-4-yl-1-tetradecylpyridin-1-ium bromide
CID 70685881

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of 1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium (CID 102190926) is 1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for 1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for 1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium is CCCCCCC[n+]1ccc(-c2cc[n+](CCCC)cc2)cc1.
What is the InChIKey of 1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is NGRNZWSNHJLTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2/c1-3-5-7-8-9-15-23-18-12-21(13-19-23)20-10-16-22(17-11-20)14-6-4-2/h10-13,16-19H,3-9,14-15H2,1-2H3/q+2.
What are the key properties of 1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium?
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 312.50 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 102190926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).