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101697-53-4 | 4,4'-Bipyridinium, 1-(4-carboxybutyl)-1'-methyl-, bromide (1:2)
CAS No: 101697-53-4 Catalog No: AG000588 MDL No:
Product Description
Catalog Number:
AG000588
Chemical Name:
4,4'-Bipyridinium, 1-(4-carboxybutyl)-1'-methyl-, bromide (1:2)
CAS Number:
101697-53-4
Molecular Formula:
C16H20Br2N2O2
Molecular Weight:
432.1502
IUPAC Name:
5-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]pentanoic acid;dibromide
InChI:
InChI=1S/C16H19N2O2.2BrH/c1-17-10-5-14(6-11-17)15-7-12-18(13-8-15)9-3-2-4-16(19)20;;/h5-8,10-13H,2-4,9H2,1H3;2*1H/q+1;;/p-1
InChI Key:
OZDGCDLXSACXMJ-UHFFFAOYSA-M
SMILES:
OC(=O)CCCC[n+]1ccc(cc1)c1cc[n+](cc1)C.[Br-].[Br-]
Properties
Complexity:
293
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
431.987g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
432.156g/mol
Monoisotopic Mass:
429.989g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
45.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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