The 1-Naphthalenesulfonicacid,8-[(4-methylphenyl)amino]-5-[2-[4-[2-(3-sulfophenyl)diazenyl]-1-naphthalenyl]diazenyl]-,sodium salt (1:2), with the CAS registry number 3529-01-9 and EINECS registry number 222-554-4, has the systematic name and IUPAC name of disodium 8-(p-tolylamino)-5-[[4-(3-sulfonatophenyl)azo-1-naphthyl]azo]naphthalene-1-sulfonate. It is a kind of dark-brown to very dark blue or black powder, and the molecular formula of the chemical is C33H23N5Na2O6S2.
The characteristics of 1-Naphthalenesulfonicacid,8-[(4-methylphenyl)amino]-5-[2-[4-[2-(3-sulfophenyl)diazenyl]-1-naphthalenyl]diazenyl]-,sodium salt (1:2) are as followings: (1)H-Bond Donor 1; (2)H-Bond Acceptor 11; (3)Rotatable Bond Count 6; (4)Tautomer Count 3; (5)Exact Mass 695.088514; (6)MonoIsotopic Mass 695.088514; (7)Topological Polar Surface Area 193; (8)Heavy Atom Count 48; (9)Formal Charge 0; (10)Complexity 1270; (11)Isotope Atom Count 0; (12)Defined Atom StereoCenter Count 0; (13)Undefined Atom StereoCenter Count 0; (14)Defined Bond StereoCenter Count 0; (15)Undefined Bond StereoCenter Count 0; (16)Covalently-Bonded Unit Count 3.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1cccc6c1c(Nc2ccc(C)cc2)ccc6N=Nc5ccc(N=Nc3cccc(c3)S([O-])(=O)=O)c4ccccc45
(2)InChI: InChI=1/C33H25N5O6S2.2Na/c1-21-12-14-22(15-13-21)34-31-19-18-30(27-10-5-11-32(33(27)31)46(42,43)44)38-37-29-17-16-28(25-8-2-3-9-26(25)29)36-35-23-6-4-7-24(20-23)45(39,40)41;;/h2-20,34H,1H3,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2
(3)InChIKey: BMYUQZABARGLAD-NUQVWONBAD
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