1-ethyl-4-(1-octan-3-ylpyridin-1-ium-4-yl)pyridin-1-ium

C20H30N2+2 — CID 140856551

IUPAC1-ethyl-4-(1-octan-3-ylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCCCCCC(CC)[n+]1ccc(-c2cc[n+](CC)cc2)cc1
InChIInChI=1S/C20H30N2/c1-4-7-8-9-20(5-2)22-16-12-19(13-17-22)18-10-14-21(6-3)15-11-18/h10-17,20H,4-9H2,1-3H3/q+2
InChIKeyXIQKVHMGDQPWDK-UHFFFAOYSA-N
MW298.47 g/mol
LogP4.48
Rot. Bonds8

About 1-ethyl-4-(1-octan-3-ylpyridin-1-ium-4-yl)pyridin-1-ium

1-ethyl-4-(1-octan-3-ylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 140856551) has the molecular formula C20H30N2+2 and a molecular weight of 298.47 g/mol. Its IUPAC name is 1-ethyl-4-(1-octan-3-ylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-ethyl-4-(1-octan-3-ylpyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID140856551
Molecular FormulaC20H30N2+2
Molecular Weight298.47 g/mol
Exact Mass298.24
IUPAC Name1-ethyl-4-(1-octan-3-ylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCCCCCC(CC)[n+]1ccc(-c2cc[n+](CC)cc2)cc1
InChIInChI=1S/C20H30N2/c1-4-7-8-9-20(5-2)22-16-12-19(13-17-22)18-10-14-21(6-3)15-11-18/h10-17,20H,4-9H2,1-3H3/q+2
InChIKeyXIQKVHMGDQPWDK-UHFFFAOYSA-N
XLogP4.48
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.48
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-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68551074
N,N-dibutyl-1-heptan-3-ylpyridin-1-ium-4-amine
CID 23165284
N,N-dibutyl-1-heptan-3-ylpyridin-1-ium-4-amine chloride
CID 23165283
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-octacosan-13-ylpyridin-1-ium
CID 69393150
1-tricosan-6-ylpyridin-1-ium
CID 69386357
1-heptacosan-13-ylpyridin-1-ium
CID 69395893
1-tetracosan-8-ylpyridin-1-ium
CID 69387406
1-(2-hexyldecyl)-4-pyridin-1-ium-4-ylpyridin-1-ium dibromide
CID 67241741

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(1-octan-3-ylpyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of 1-ethyl-4-(1-octan-3-ylpyridin-1-ium-4-yl)pyridin-1-ium (CID 140856551) is 1-ethyl-4-(1-octan-3-ylpyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for 1-ethyl-4-(1-octan-3-ylpyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for 1-ethyl-4-(1-octan-3-ylpyridin-1-ium-4-yl)pyridin-1-ium is CCCCCC(CC)[n+]1ccc(-c2cc[n+](CC)cc2)cc1.
What is the InChIKey of 1-ethyl-4-(1-octan-3-ylpyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is XIQKVHMGDQPWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2/c1-4-7-8-9-20(5-2)22-16-12-19(13-17-22)18-10-14-21(6-3)15-11-18/h10-17,20H,4-9H2,1-3H3/q+2.
What are the key properties of 1-ethyl-4-(1-octan-3-ylpyridin-1-ium-4-yl)pyridin-1-ium?
1-ethyl-4-(1-octan-3-ylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 298.47 g/mol, XLogP of 4.48, 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-octan-3-ylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 140856551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).