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72139-19-6 | [1,1'-Biphenyl]-3,3'-dicarboxylicacid,4,4'-bis[2-[5-[2-[5-(aminosulfonyl)-2-hydroxyphenyl]diazenyl]-1-hydroxy-6-(phenylamino)-3-sulfo-2-naphthalenyl]diazenyl]-,sodium salt (1:4)
CAS No: 72139-19-6 Catalog No: AG005JTD MDL No:
Product Description
Catalog Number:
AG005JTD
Chemical Name:
[1,1'-Biphenyl]-3,3'-dicarboxylicacid,4,4'-bis[2-[5-[2-[5-(aminosulfonyl)-2-hydroxyphenyl]diazenyl]-1-hydroxy-6-(phenylamino)-3-sulfo-2-naphthalenyl]diazenyl]-,sodium salt (1:4)
CAS Number:
72139-19-6
Molecular Formula:
C58H38N12Na4O18S4
Molecular Weight:
1411.2110
IUPAC Name:
tetrasodium;2-[[6-anilino-1-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-3-sulfonatonaphthalen-2-yl]diazenyl]-5-[4-[[6-anilino-1-hydroxy-5-[(2-hydroxy-5-sulfamoylphenyl)diazenyl]-3-sulfonatonaphthalen-2-yl]diazenyl]-3-carboxylatophenyl]benzoate
InChI:
InChI=1S/C58H42N12O18S4.4Na/c59-89(79,80)33-13-21-47(71)45(25-33)65-67-51-37-27-49(91(83,84)85)53(55(73)35(37)15-19-43(51)61-31-7-3-1-4-8-31)69-63-41-17-11-29(23-39(41)57(75)76)30-12-18-42(40(24-30)58(77)78)64-70-54-50(92(86,87)88)28-38-36(56(54)74)16-20-44(62-32-9-5-2-6-10-32)52(38)68-66-46-26-34(90(60,81)82)14-22-48(46)72;;;;/h1-28,61-62,71-74H,(H,75,76)(H,77,78)(H2,59,79,80)(H2,60,81,82)(H,83,84,85)(H,86,87,88);;;;/q;4*+1/p-4
InChI Key:
HZBZVANMAXZCDZ-UHFFFAOYSA-J
SMILES:
[O-]C(=O)c1cc(ccc1N=Nc1c(O)c2ccc(c(c2cc1S(=O)(=O)[O-])N=Nc1cc(ccc1O)S(=O)(=O)N)Nc1ccccc1)c1ccc(c(c1)C(=O)[O-])N=Nc1c(O)c2ccc(c(c2cc1S(=O)(=O)[O-])N=Nc1cc(ccc1O)S(=O)(=O)N)Nc1ccccc1.[Na+].[Na+].[Na+].[Na+]
EC Number:
276-375-1
Properties
Complexity:
2900
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1410.09g/mol
Formal Charge:
0
Heavy Atom Count:
96
Hydrogen Bond Acceptor Count:
30
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
1411.207g/mol
Monoisotopic Mass:
1410.09g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
552A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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