The CAS registry number of Direct black 22 is 6473-13-8. The IUPAC name is 6-[(E)-(2,4-diaminophenyl)diazenyl]-3-{(E)-[4-({4-[(E)-{7-[(E)-(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl}diazenyl]phenyl}amino)-3-sulfonatophenyl]diazenyl}-4-hydroxyn aphthalene-2-sulfonate. Its EINECS registry number is 229-326-3. In addition, the molecular formula is C44H32N13Na3O11S3 and the molecular weight is 1083.97.
Physical properties about Direct black 22 are: (1)#H bond acceptors: 24; (2)#H bond donors: 14; (3)#Freely Rotating Bonds: 19; (4)Polar Surface Area: 452.19 Å2; (5)H-Bond Donor: 7; (6)H-Bond Acceptor: 24; (7)Rotatable Bond Count: 10; (8)Tautomer Count: 970; (9)Exact Mass: 1083.119945; (10)MonoIsotopic Mass: 1083.119945; (11)Topological Polar Surface Area: 445; (12)Heavy Atom Count: 74; (13)Complexity: 2480; (14)Defined Bond StereoCenter Count: 2; (15)Covalently-Bonded Unit Count: 4.
Preparation and uses of Direct black 22: it can be prepared by 4,4'-diaminodianiline-2-sulfonic acid and m-benzenediamine. Firstly, diazotize 4,4'-diaminodianiline-2-sulfonic acid and then couple with γ acid. Then diazotize the product, and then couple with m-benzenediamine. Through the operation of salting out, filtering, drying and smashing you can get the products. In addition, it can be used in dyeing and printing for cotton, viscose, blended fabric of wool/viscose and cotton/viscose. And it also can be used for dyeing paper and leather.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].[Na+].[O-]S(=O)(=O)c8cc2ccc(/N=N/c1ccc(N)cc1N)cc2c(O)c8/N=N/c3ccc(cc3)Nc4ccc(cc4S([O-])(=O)=O)/N=N/c6c(cc5ccc(cc5c6O)/N=N/c7ccc(N)cc7N)S([O-])(=O)=O
(2)InChI: InChI=1/C44H35N13O11S3.3Na/c45-24-3-12-35(33(47)17-24)54-51-28-5-1-22-15-39(70(63,64)65)41(43(58)31(22)19-28)56-50-27-9-7-26(8-10-27)49-37-14-11-30(21-38(37)69(60,61)62)53-57-42-40(71(66,67)68)16-23-2-6-29(20-32(23)44(42)59)52-55-36-13-4-25(46)18-34(36)48;;;/h1-21,49,58-59H,45-48H2,(H,60,61,62)(H,63,64,65)(H,66,67,68);;;/q;3*+1/p-3/b54-51+,55-52+,56-50+,57-53+;;;
(3)InChIKey: QTFHTNFVUCUDIR-YNUZZHJEBG
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