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6252-62-6

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Basic Information
CAS No.: 6252-62-6
Name: Direct Brown 44
Molecular Structure:
Molecular Structure of 6252-62-6 (Direct Brown 44)
Formula: C30H26 N12 O6 S2 . 2 Na
Molecular Weight: 758.6979
Synonyms: Benzenesulfonicacid, 4,4'-[1,3-phenylenebis[azo(4,6-diamino-3,1-phenylene)azo]]bis-, disodiumsalt (9CI); C.I. Direct Brown 44 (7CI); C.I. Direct Brown 44, disodium salt(8CI); C.I. 35005; Direct Brown 3G; Direct Brown 44
EINECS: 228-375-8
PSA: 334.12000
LogP: 11.97160
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Chemistry

Molecule structure of Direct Brown 3G (CAS NO.6252-62-6):

IUPAC Name: Disodium 4-[2,4-diamino-5-[3-[2,4-diamino-5-(4-sulfonatophenyl)diazenylphenyl]diazenylphenyl]diazenylphenyl]diazenylbenzenesulfonate 
Molecular Weight: 758.6979 g/mol
Molecular Formula: C30H24N12Na2O6S2
H-Bond Donor :4
H-Bond Acceptor: 18
Rotatable Bond Count: 8
Tautomer Count: 120
Exact Mass: 758.117857
MonoIsotopic Mass: 758.117857
Topological Polar Surface Area: 317
Heavy Atom Count: 52
Complexity: 1310
Canonical SMILES: C1=CC(=CC(=C1)N=NC2=C(C=C(C(=C2)N=NC3=CC=C(C=C3)S(=O)(=O)[O-])N)N)=NC4=
C(C=C(C(=C4)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])N)N.[Na+].[Na+]
InChI: InChI=1S/C30H26N12O6S2.2Na/c31-23-13-25(33)29(15-27(23)39-35-17-4-8-21(9-5-17)49(43,44)45)41-37-19-2-1-3-20(12-19)38-42-30-16-28(24(32)14-26(30)34)40-36-18-6-10-22(11-7-18)50(46,47)48;;/h1-16H,31-34H2,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2
InChIKey: VTEBSADXXKSKOE-UHFFFAOYSA-L
EINECS: 228-375-8
Product Categories of Direct Brown 3G (CAS NO.6252-62-6): Organics

Specification

  Direct Brown 3G (CAS NO.6252-62-6) is also named as Benzenesulfonic acid, 4,4'-(1,3-phenylenebis(2,1-diazenediyl(4,6-diamino-3,1-phenylene)-2,1-diazenediyl))bis-, sodium salt (1:2) ; Benzenesulfonic acid, 4,4'-(1,3-phenylenebis(azo(4,6-
diamino-3,1-phenylene)azo))bis-, disodium salt ; Disodium 4,4'-(1,3-phenylenebis(azo(4,6-diamino-3,1-phenylene)azo))bis(benzenesulphonate) .