bis(2,5-dibromo-1-ethylpyridin-1-ium);dibromide;dihydrate

C14H20Br6N2O2 — CID 139137942

IUPACbis(2,5-dibromo-1-ethylpyridin-1-ium);dibromide;dihydrate
SMILESCC[n+]1cc(Br)ccc1Br.CC[n+]1cc(Br)ccc1Br.O.O.[Br-].[Br-]
InChIInChI=1S/2C7H8Br2N.2BrH.2H2O/c2*1-2-10-5-6(8)3-4-7(10)9;;;;/h2*3-5H,2H2,1H3;2*1H;2*1H2/q2*+1;;;;/p-2
InChIKeyNUDBBYNHZHEGKN-UHFFFAOYSA-L
MW727.75 g/mol
LogP-2.60
Rot. Bonds2

About bis(2,5-dibromo-1-ethylpyridin-1-ium);dibromide;dihydrate

bis(2,5-dibromo-1-ethylpyridin-1-ium);dibromide;dihydrate (PubChem CID 139137942) has the molecular formula C14H20Br6N2O2 and a molecular weight of 727.75 g/mol. Its IUPAC name is bis(2,5-dibromo-1-ethylpyridin-1-ium);dibromide;dihydrate.

Molecular Properties

Compound Namebis(2,5-dibromo-1-ethylpyridin-1-ium);dibromide;dihydrate
PubChem CID139137942
Molecular FormulaC14H20Br6N2O2
Molecular Weight727.75 g/mol
Exact Mass721.66
IUPAC Namebis(2,5-dibromo-1-ethylpyridin-1-ium);dibromide;dihydrate
SMILESCC[n+]1cc(Br)ccc1Br.CC[n+]1cc(Br)ccc1Br.O.O.[Br-].[Br-]
InChIInChI=1S/2C7H8Br2N.2BrH.2H2O/c2*1-2-10-5-6(8)3-4-7(10)9;;;;/h2*3-5H,2H2,1H3;2*1H;2*1H2/q2*+1;;;;/p-2
InChIKeyNUDBBYNHZHEGKN-UHFFFAOYSA-L
XLogP-2.60
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.75
LogP ≤ 5-2.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Dipyridinium dichromate
CID 159879
2-Bromopyridine
CID 7973
3-Bromopyridine
CID 12286
1,10-Bis(pyridinium)-decane dibromide
CID 201563
2,5-Dibromopyridine
CID 69353
Pyridinium, 1,1'-(1,2-ethanediyl)bis-, bromide (1:2)
CID 70157
2-Bromopyridine-5-boronic acid
CID 2762706
1,9-Di(1-Pyridiniumyl)Nonane With Dibromide Ions
CID 11408144
1,1'-(Butane-1,4-diyl)di(pyridin-1-ium) dibromide
CID 203361
Pyridinium, 1,1'-tetramethylenebis-, dichloride
CID 212831
(2-Bromopyridin-3-yl)boronic acid
CID 12067058
2,3-Dibromopyridine
CID 817102

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dibromo-1-ethylpyridin-1-ium);dibromide;dihydrate?
The IUPAC name of bis(2,5-dibromo-1-ethylpyridin-1-ium);dibromide;dihydrate (CID 139137942) is bis(2,5-dibromo-1-ethylpyridin-1-ium);dibromide;dihydrate.
What is the SMILES notation for bis(2,5-dibromo-1-ethylpyridin-1-ium);dibromide;dihydrate?
The canonical SMILES for bis(2,5-dibromo-1-ethylpyridin-1-ium);dibromide;dihydrate is CC[n+]1cc(Br)ccc1Br.CC[n+]1cc(Br)ccc1Br.O.O.[Br-].[Br-].
What is the InChIKey of bis(2,5-dibromo-1-ethylpyridin-1-ium);dibromide;dihydrate?
The InChIKey is NUDBBYNHZHEGKN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H8Br2N.2BrH.2H2O/c2*1-2-10-5-6(8)3-4-7(10)9;;;;/h2*3-5H,2H2,1H3;2*1H;2*1H2/q2*+1;;;;/p-2.
What are the key properties of bis(2,5-dibromo-1-ethylpyridin-1-ium);dibromide;dihydrate?
bis(2,5-dibromo-1-ethylpyridin-1-ium);dibromide;dihydrate has a molecular weight of 727.75 g/mol, XLogP of -2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dibromo-1-ethylpyridin-1-ium);dibromide;dihydrate is sourced from PubChem (CID 139137942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).