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81064-48-4 | 2,7-Naphthalenedisulfonicacid, 5-(benzoylamino)-3-[2-(2,5-dimethylphenyl)diazenyl]-4-hydroxy-, sodiumsalt (1:2)
CAS No: 81064-48-4 Catalog No: AG00562G MDL No:
Product Description
Catalog Number:
AG00562G
Chemical Name:
2,7-Naphthalenedisulfonicacid, 5-(benzoylamino)-3-[2-(2,5-dimethylphenyl)diazenyl]-4-hydroxy-, sodiumsalt (1:2)
CAS Number:
81064-48-4
Molecular Formula:
C25H19N3Na2O8S2
Molecular Weight:
599.5432
IUPAC Name:
disodium;5-benzamido-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
InChI:
InChI=1S/C25H21N3O8S2.2Na/c1-14-8-9-15(2)19(10-14)27-28-23-21(38(34,35)36)12-17-11-18(37(31,32)33)13-20(22(17)24(23)29)26-25(30)16-6-4-3-5-7-16;;/h3-13,29H,1-2H3,(H,26,30)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2
InChI Key:
ITNKOHPAPJRWHQ-UHFFFAOYSA-L
SMILES:
Cc1ccc(c(c1)N=Nc1c(O)c2c(NC(=O)c3ccccc3)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+]
EC Number:
279-682-9
Properties
Complexity:
1050
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
599.041g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
599.54g/mol
Monoisotopic Mass:
599.041g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
205A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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