604-35-3 Purity
95%
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Specification
The molecular formula is C24H38Br2N2.
The molecular weight is 514.4 g/mol.
The IUPAC name is 1-heptyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium;dibromide.
The InChI is InChI=1S/C24H38N2.2BrH/c1-3-5-7-9-11-17-25-19-13-23(14-20-25)24-15-21-26(22-16-24)18-12-10-8-6-4-2;;/h13-16,19-22H,3-12,17-18H2,1-2H3;2*1H/q+2;;/p-2.
The InChIKey is VRXAJMCFEOESJO-UHFFFAOYSA-L.
The canonical SMILES is CCCCCCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCCCCCC.[Br-].[Br-].
The CAS number is 6159-05-3.
The European Community (EC) number is 228-178-7.
Yes, 1,1-Di-N-heptyl-4,4-bipyridinium dibromide is a canonicalized compound.