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72496-92-5 | Naphthalenesulfonic acid, 5-((2,4-dihydroxy-5-((4-((4-nitro-2-sulfophenyl)amino)phenyl)azo)phenyl)azo)-8-((4-((4-nitro-2-sulfophenyl)amino)phenyl)azo)-, trisodium salt
CAS No: 72496-92-5 Catalog No: AG005GXM MDL No:
Product Description
Catalog Number:
AG005GXM
Chemical Name:
Naphthalenesulfonic acid, 5-((2,4-dihydroxy-5-((4-((4-nitro-2-sulfophenyl)amino)phenyl)azo)phenyl)azo)-8-((4-((4-nitro-2-sulfophenyl)amino)phenyl)azo)-, trisodium salt
CAS Number:
72496-92-5
Molecular Formula:
C40H25N10Na3O15S3
Molecular Weight:
1050.8488
IUPAC Name:
trisodium;5-[[2,4-dihydroxy-5-[[4-(4-nitro-2-sulfonatoanilino)phenyl]diazenyl]phenyl]diazenyl]-8-[[4-(4-nitro-2-sulfonatoanilino)phenyl]diazenyl]naphthalene-1-sulfonate
InChI:
InChI=1S/C40H28N10O15S3.3Na/c51-35-21-36(52)34(20-33(35)47-44-25-10-6-23(7-11-25)42-31-15-13-27(50(55)56)19-39(31)68(63,64)65)48-45-29-16-17-32(40-28(29)2-1-3-37(40)66(57,58)59)46-43-24-8-4-22(5-9-24)41-30-14-12-26(49(53)54)18-38(30)67(60,61)62;;;/h1-21,41-42,51-52H,(H,57,58,59)(H,60,61,62)(H,63,64,65);;;/q;3*+1/p-3
InChI Key:
VEDGYUBAJVJFKL-UHFFFAOYSA-K
SMILES:
Oc1cc(O)c(cc1N=Nc1ccc(c2c1cccc2S(=O)(=O)[O-])N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)[O-])[N+](=O)[O-])N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)[O-])[N+](=O)[O-].[Na+].[Na+].[Na+]
EC Number:
276-704-9
Properties
Complexity:
2130
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1050.036g/mol
Formal Charge:
0
Heavy Atom Count:
71
Hydrogen Bond Acceptor Count:
23
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
1050.844g/mol
Monoisotopic Mass:
1050.036g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
427A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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