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24620-81-3 | Pyridinium, 1,1'-[[1,1'-biphenyl]-4,4'-diylbis(2-oxo-2,1-ethanediyl)]bis[3-carboxy-, dibromide (9CI)
CAS No: 24620-81-3 Catalog No: AG002OSW MDL No:
Product Description
Catalog Number:
AG002OSW
Chemical Name:
Pyridinium, 1,1'-[[1,1'-biphenyl]-4,4'-diylbis(2-oxo-2,1-ethanediyl)]bis[3-carboxy-, dibromide (9CI)
CAS Number:
24620-81-3
Molecular Formula:
C28H22Br2N2O6
Molecular Weight:
642.2921
IUPAC Name:
1-[2-[4-[4-[2-(3-carboxypyridin-1-ium-1-yl)acetyl]phenyl]phenyl]-2-oxoethyl]pyridin-1-ium-3-carboxylic acid;dibromide
InChI:
InChI=1S/C28H20N2O6.2BrH/c31-25(17-29-13-1-3-23(15-29)27(33)34)21-9-5-19(6-10-21)20-7-11-22(12-8-20)26(32)18-30-14-2-4-24(16-30)28(35)36;;/h1-16H,17-18H2;2*1H
InChI Key:
NBRYYKUIDYUDAX-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)c1ccc(cc1)C(=O)C[n+]1cccc(c1)C(=O)O)C[n+]1cccc(c1)C(=O)O.[Br-].[Br-]
Properties
Complexity:
734
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
641.982g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
642.3g/mol
Monoisotopic Mass:
639.984g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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