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72496-85-6 | 1-Naphthalenesulfonicacid,5-[2-[2-amino-4-[2-[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-,sodium salt (1:3)
CAS No: 72496-85-6 Catalog No: AG005GXO MDL No:
Product Description
Catalog Number:
AG005GXO
Chemical Name:
1-Naphthalenesulfonicacid,5-[2-[2-amino-4-[2-[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-,sodium salt (1:3)
CAS Number:
72496-85-6
Molecular Formula:
C30H19N6Na3O11S3
Molecular Weight:
804.6698
IUPAC Name:
trisodium;5-[[2-amino-4-[[4-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate
InChI:
InChI=1S/C30H22N6O11S3.3Na/c31-25-15-20(12-14-27(25)35-34-26-5-1-4-24-23(26)3-2-6-28(24)48(39,40)41)32-33-21-11-9-18(29(16-21)49(42,43)44)7-8-19-10-13-22(36(37)38)17-30(19)50(45,46)47;;;/h1-17H,31H2,(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3/b8-7+,33-32?,35-34?;;;
InChI Key:
CQWPGUHATDOMSA-QESRTQCZSA-K
SMILES:
[O-]S(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S(=O)(=O)[O-])N=Nc1ccc(c(c1)N)N=Nc1cccc2c1cccc2S(=O)(=O)[O-])[N+](=O)[O-].[Na+].[Na+].[Na+]
EC Number:
276-698-8
Properties
Complexity:
1580
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
803.997g/mol
Formal Charge:
0
Heavy Atom Count:
53
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
804.662g/mol
Monoisotopic Mass:
803.997g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
318A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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