bis(1-octylpyridin-1-ium) dibromide

C26H44Br2N2 — CID 159443545

IUPACbis(1-octylpyridin-1-ium) dibromide
SMILESCCCCCCCC[n+]1ccccc1.CCCCCCCC[n+]1ccccc1.[Br-].[Br-]
InChIInChI=1S/2C13H22N.2BrH/c2*1-2-3-4-5-6-8-11-14-12-9-7-10-13-14;;/h2*7,9-10,12-13H,2-6,8,11H2,1H3;2*1H/q2*+1;;/p-2
InChIKeySOLGBGXAOGRMKD-UHFFFAOYSA-L
MW544.46 g/mol
LogP0.68
Rot. Bonds14

About bis(1-octylpyridin-1-ium) dibromide

bis(1-octylpyridin-1-ium) dibromide (PubChem CID 159443545) has the molecular formula C26H44Br2N2 and a molecular weight of 544.46 g/mol. Its IUPAC name is bis(1-octylpyridin-1-ium) dibromide.

Molecular Properties

Compound Namebis(1-octylpyridin-1-ium) dibromide
PubChem CID159443545
Molecular FormulaC26H44Br2N2
Molecular Weight544.46 g/mol
Exact Mass542.19
IUPAC Namebis(1-octylpyridin-1-ium) dibromide
SMILESCCCCCCCC[n+]1ccccc1.CCCCCCCC[n+]1ccccc1.[Br-].[Br-]
InChIInChI=1S/2C13H22N.2BrH/c2*1-2-3-4-5-6-8-11-14-12-9-7-10-13-14;;/h2*7,9-10,12-13H,2-6,8,11H2,1H3;2*1H/q2*+1;;/p-2
InChIKeySOLGBGXAOGRMKD-UHFFFAOYSA-L
XLogP0.68
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.46
LogP ≤ 50.68
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

tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
azane;1-tetradecylpyridin-1-ium;bromide;hydrobromide
CID 175324484
1-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
disodium;1-hexadecylpyridin-1-ium
CID 67644127
1-dodecylpyridin-1-ium;iodide;dihydroiodide
CID 173462449
1-pentylpyridin-1-ium;trihydrobromide
CID 174936866

Frequently Asked Questions

What is the IUPAC name of bis(1-octylpyridin-1-ium) dibromide?
The IUPAC name of bis(1-octylpyridin-1-ium) dibromide (CID 159443545) is bis(1-octylpyridin-1-ium) dibromide.
What is the SMILES notation for bis(1-octylpyridin-1-ium) dibromide?
The canonical SMILES for bis(1-octylpyridin-1-ium) dibromide is CCCCCCCC[n+]1ccccc1.CCCCCCCC[n+]1ccccc1.[Br-].[Br-].
What is the InChIKey of bis(1-octylpyridin-1-ium) dibromide?
The InChIKey is SOLGBGXAOGRMKD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H22N.2BrH/c2*1-2-3-4-5-6-8-11-14-12-9-7-10-13-14;;/h2*7,9-10,12-13H,2-6,8,11H2,1H3;2*1H/q2*+1;;/p-2.
What are the key properties of bis(1-octylpyridin-1-ium) dibromide?
bis(1-octylpyridin-1-ium) dibromide has a molecular weight of 544.46 g/mol, XLogP of 0.68, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-octylpyridin-1-ium) dibromide is sourced from PubChem (CID 159443545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).