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24570-44-3 | Pyridinium, 1,1'-[[1,1'-biphenyl]-4,4'-diylbis(2-oxo-2,1-ethanediyl)]bis[3-hydroxy-, dibromide (9CI)
CAS No: 24570-44-3 Catalog No: AG002OLD MDL No:
Product Description
Catalog Number:
AG002OLD
Chemical Name:
Pyridinium, 1,1'-[[1,1'-biphenyl]-4,4'-diylbis(2-oxo-2,1-ethanediyl)]bis[3-hydroxy-, dibromide (9CI)
CAS Number:
24570-44-3
Molecular Formula:
C26H22Br2N2O4
Molecular Weight:
586.2719
IUPAC Name:
2-(3-hydroxypyridin-1-ium-1-yl)-1-[4-[4-[2-(3-hydroxypyridin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone;dibromide
InChI:
InChI=1S/C26H20N2O4.2BrH/c29-23-3-1-13-27(15-23)17-25(31)21-9-5-19(6-10-21)20-7-11-22(12-8-20)26(32)18-28-14-2-4-24(30)16-28;;/h1-16H,17-18H2;2*1H
InChI Key:
VCKOQDOTPSVUIU-UHFFFAOYSA-N
SMILES:
Oc1ccc[n+](c1)CC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)C[n+]1cccc(c1)O.[Br-].[Br-]
Properties
Complexity:
571
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
585.993g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
586.28g/mol
Monoisotopic Mass:
583.995g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
82.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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