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207742-51-6 | 4,4'-Bipyridinium, 1-(4-bromobutyl)-1'-hexadecyl-, bromide (1:2)
CAS No: 207742-51-6 Catalog No: AG002J95 MDL No:
Product Description
Catalog Number:
AG002J95
Chemical Name:
4,4'-Bipyridinium, 1-(4-bromobutyl)-1'-hexadecyl-, bromide (1:2)
CAS Number:
207742-51-6
Molecular Formula:
C30H49Br3N2
Molecular Weight:
677.4355
IUPAC Name:
1-(4-bromobutyl)-4-(1-hexadecylpyridin-1-ium-4-yl)pyridin-1-ium;dibromide
InChI:
InChI=1S/C30H49BrN2.2BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-23-32-25-18-29(19-26-32)30-20-27-33(28-21-30)24-17-15-22-31;;/h18-21,25-28H,2-17,22-24H2,1H3;2*1H/q+2;;/p-2
InChI Key:
QEDCBCAVHAQLLI-UHFFFAOYSA-L
SMILES:
CCCCCCCCCCCCCCCC[n+]1ccc(cc1)c1cc[n+](cc1)CCCCBr.[Br-].[Br-]
Properties
Complexity:
414
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
676.143g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
677.448g/mol
Monoisotopic Mass:
674.145g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
7.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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