Molecular Structure of C.I. Direct Blue 78, tetrasodium salt (CAS NO.2503-73-3):
IUPAC Name: tetrasodium 2-[4-[4-[(2Z)-2-(6-anilino-2-oxo-3-sulfonatonaphthalen-1-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl-6-sulfonatonaphthalen-1-yl]diazenylbenzene-1,4-disulfonate
Empirical Formula: C42H25N7Na4O13S4
Molecular Weight: 1055.9061
H bond acceptors: 20
H bond donors: 6
Freely Rotating Bonds: 13
Polar Surface Area: 368.74 Å2
EINECS: 219-708-8
Product Categories: Organics
InChI
InChI=1/C42H29N7O13S4.4Na/c50-42-40(66(60,61)62)21-24-20-26(43-25-6-2-1-3-7-25)10-13-29(24)41(42)49-47-35-16-15-34(30-8-4-5-9-31(30)35)44-46-37-18-17-36(32-14-11-27(22-33(32)37)63(51,52)53)45-48-38-23-28(64(54,55)56)12-19-39(38)65(57,58)59;;;;/h1-23,43,50H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4/b46-44+,48-45+,49-47+;;;;
Smiles
c12c(c(ccc1\N=N\c1c3c(c(\N=N\c4c5c(cc(Nc6ccccc6)cc5)cc(c4O)S(=O)(=O)[O-])cc1)cccc3)\N=N\c1c(ccc(c1)S(=O)(=O)[O-])S(=O)(=O)[O-])ccc(c2)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
C.I. Direct Blue 78, tetrasodium salt , with CAS number of 2503-73-3, can be called 1,4-Benzenedisulfonicacid,2-[[4-[[4-[[1-hydroxy-6-(phenylamino)-3-sulfo-2-naphthalenyl]azo]-1-naphthalenyl]azo]-6-sulfo-1-naphthalenyl]azo]-,tetrasodium salt (9CI) ; C.I. Direct Blue 78 (7CI) ; C.I. Direct Blue 78, tetrasodiumsalt (8CI) ; Sirius Supra Blue G (6CI) ; Amanil Fast Blue 4GL ; Chlorantine Fast Blue 4GL ; Diazol Light Blue 3J ; Direct Lightfast Sky Blue K ; Saturn Blue L 4G and so on.
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