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79682-33-0 | [1,1'-Biphenyl]-2,2'-disulfonicacid,4-[2-[1-[[(2,4-dimethylphenyl)amino]carbonyl]-2-oxopropyl]diazenyl]-4'-[2-[1-[[(2-methylphenyl)amino]carbonyl]-2-oxopropyl]diazenyl]-
CAS No: 79682-33-0 Catalog No: AG0057B7 MDL No:
Product Description
Catalog Number:
AG0057B7
Chemical Name:
[1,1'-Biphenyl]-2,2'-disulfonicacid,4-[2-[1-[[(2,4-dimethylphenyl)amino]carbonyl]-2-oxopropyl]diazenyl]-4'-[2-[1-[[(2-methylphenyl)amino]carbonyl]-2-oxopropyl]diazenyl]-
CAS Number:
79682-33-0
Molecular Formula:
C35H34N6O10S2
Molecular Weight:
762.8087
IUPAC Name:
5-[[1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]-2-[4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-2-sulfophenyl]benzenesulfonic acid
InChI:
InChI=1S/C35H34N6O10S2/c1-19-10-15-29(21(3)16-19)37-35(45)33(23(5)43)41-39-25-12-14-27(31(18-25)53(49,50)51)26-13-11-24(17-30(26)52(46,47)48)38-40-32(22(4)42)34(44)36-28-9-7-6-8-20(28)2/h6-18,32-33H,1-5H3,(H,36,44)(H,37,45)(H,46,47,48)(H,49,50,51)
InChI Key:
MMEPVQGSGDDTRS-UHFFFAOYSA-N
SMILES:
Cc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N=NC(C(=O)Nc1ccccc1C)C(=O)C
EC Number:
279-234-2
Properties
Complexity:
1610
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
762.178g/mol
Formal Charge:
0
Heavy Atom Count:
53
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
762.809g/mol
Monoisotopic Mass:
762.178g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
267A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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