CAS No.71799-43-4,Acid Brown 354 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	71799-43-4
Name:	Acid Brown 354

Formula:	C₃₀H₂₂N₈O₁₂S₂. 2Na
Molecular Weight:	794.63574
Synonyms:	Benzenesulfonicacid,2,2'-[(2,4-dihydroxy-1,3-phenylene)bis(azo-4,1-phenyleneimino)]bis[5-nitro-,disodium salt (9CI);Acid Deep Brown R;C.I. 20177;C.I. Acid Brown 354;Colocid Brown H 3R;Coriamin Brown EBR;Derma Red Brown RO;Kemacid Brown 354;
EINECS:	276-027-9
PSA:	336.76000
LogP:	10.39440

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Specification

The Acid Brown 354, with its CAS registry number 71799-43-4, has the IUPAC name of disodium 5-nitro-2-[4-[(2E)-2-[(5E)-5-[[4-(4-nitro-2-sulfonatoanilino)phenyl hydrazinylidene]-4, 6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]anilino]benzenesulfonate. As to its usage, it is usually applied in the dyeing and printing of wool and nylon.

The characteristics of Acid Brown 354 are as below: (1)#H bond acceptors: 20; (2)#H bond donors: 6; (3)#Freely Rotating Bonds: 14; (4)Polar Surface Area: 336.76; (5)Exact Mass: 794.043749; (6)MonoIsotopic Mass: 794.043749; (7)Topological Polar Surface Area: 330; (8)Heavy Atom Count: 54; (9)Complexity: 1640; (10)Defined Bond StereoCenter Count: 2; (11)Covalently-Bonded Unit Count: 3.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)[O-])NN=C3C=CC(=O)C(=NNC4=CC=C(C=C4)NC5=C(C=C(C=C5)[N+](=O)[O-])S(=O)(=O)[O-])C3=O.[Na+].[Na+]
(2)Isomeric SMILES: C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)[O-])N/N=C/3\C=CC(=O)/C(=N\NC4=CC=C(C=C4)NC5=C(C=C(C=C5)[N+](=O)[O-])S(=O)(=O)[O-])/C3=O.[Na+].[Na+]
(3)InChI: InChI=1S/C30H22N8O12S2.2Na/c39-26-14-13-25(35-33-19-5-1-17(2-6-19)31-23-11-9-21(37(41)42)15-27(23)51(45,46)47)30(40)29(26)36-34-20-7-3-18(4-8-20)32-24-12-10-22(38(43)44)16-28(24)52(48,49)50;;/h1-16,31-34H,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b35-25+,36-29+;;
(4)InChIKey: JLCRMZWRPADFNX-PTSVFQCASA-L