1,1'-Dioctyl-4,4'-bipyridinium

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Basic information

CAS: 66620-94-8
Standard SMILES: CCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCC)cc2)cc1
InChIKey: XJBZQYZBUDQHEW-UHFFFAOYSA-N
Molecular formula: C26H42N2+2
Average molar mass: 382.6 g/mol
Monoisotopic mass: 382.33479935

Names & identifiers

Preferred name: 1,1'-Dioctyl-4,4'-bipyridinium
IUPAC: 1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium

Names & synonyms

1,1'-dioctyl-4,4'-bipyridinium66620-94-8DTXSID70275400RefChem:212361DTXCID20226846SCHEMBL3212749CHEMBL20793914,4'-Bipyridinium,?1,1'-dioctyl-1,1'-Dioctyl-4,4'-bipyridin-1-ium

Database identifiers

CAS: 66620-94-8
PubChem CID: 37452
DTXSID: DTXSID70275400
ChEMBL: CHEMBL2079391
Nikkaji: J254.815A

Properties

Computed structural properties

XLogP: 8.4
Topological polar surface area: 7.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 15
Heavy atoms: 28
Formal charge: 2
Complexity: 306

Related reactions

1 records

New reaction record

HRID 2344510As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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