Name: disodium 5-(acetylamino)-4-hydroxy-3-[(o-tolyl)azo]naphthalene-2,7-disulphonate
SKU: 6441-93-6

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Basic Information

Molecular Structure:
CAS No.:	6441-93-6
Name:	disodium 5-(acetylamino)-4-hydroxy-3-[(o-tolyl)azo]naphthalene-2,7-disulphonate

Formula:	C₁₉H₁₇N₃O₈S₂.2Na
Molecular Weight:	523.44
Synonyms:	2,7-Naphthalenedisulfonicacid, 5-(acetylamino)-4-hydroxy-3-[(2-methylphenyl)azo]-, disodium salt (9CI);C.I. Acid Red 35 (7CI);C.I. Acid Red 35, disodium salt (8CI);Acid Fast Red3B;Acid Fast Red 3B No. 855D;Acid Fast Red W 3B;Acid Red35;Acid Red RR;Amacid Brilliant Red 5B;Atul Acid Red 3B;Belacid Red 3B;Best Acid Pink B;Brilliant Acid Red 3A;Brilliant Colacid Red3A;Brilliant Fast Red S 3B;C.I. 18065;Colocid Brilliant Red 5B;Conacid RedCE;Diacid Supra Red 3B;Dinacid Fast Red 3B;Dycosacid Red 3B;Egacid Red R;Fast Red M 3B;Fenazo Light Red 3B;Kiton Fast Red B 2R;Midlon Red 3B;Multacid Red 3B;Optamine Red 3B;Peach Red 3B;Ritacid Red 3B;Suminol FastBrilliant Red S 3B;Suminol Levelling Brilliant Red S 3B;Sumitomo Fast Red 3B;Supra Red 3B;Supracetil Red 3B;Supracid Red 3B;Supramin Red 3B;SupramineRed 3B;Supramine Red 3BA;Symulon Supramin Red 3B;Takaoka Acid Fast Red 3B;Tertracid Supra Red 3B;Triacid Fast Red 3BS;Vondacid Fast Red 3B;VopsiderRed ASTR 3A;Wool Red 3B;ACID RED 35;
EINECS:	229-231-7
PSA:	205.21000
LogP:	5.27040

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Specification

This chemical is called Acid Red 35, and its IUPAC name is disodium (3E)-5-acetamido-3-[(2-methylphenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate. With the molecular formula of C₁₉H₁₇N₃O₈S₂.2Na, its molecular weight is 523.45. The CAS registry number of this chemical is 6441-93-6, and its product category is Organics.

Other characteristics of the Acid Red 35 can be summarised as followings: (1)ACD/LogP: 0.18; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4; (4)ACD/LogD (pH 7.4): -4; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 11; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 178.48 Å²; (13)Rotatable Bond Count: 3; (14)Tautomer Count: 31; (15)Exact Mass: 523.009595; (16)MonoIsotopic Mass: 523.009595; (17)Topological Polar Surface: Area 202; (18)Heavy Atom Count: 34; (19)Formal Charge: 0; (20)Complexity: 1010; (21)Isotope Atom Count: 0; (22)Defined Atom StereoCenter Count: 0; (23)Undefined Atom StereoCenter Count: 0; (24)Defined Bond StereoCenter Count: 1; (25)Undefined Bond StereoCenter Count: 0; (26)Covalently-Bonded Unit Count: 3.

You can still convert the following datas into molecular structure:
1.SMILES: [Na+].[Na+].[O-]S(=O)(=O)c3cc(c2c(\C=C(/C(=N/Nc1ccccc1C)C2=O)S([O-])(=O)=O)c3)NC(=O)C
2.InChI: InChI=1/C19H17N3O8S2.2Na/c1-10-5-3-4-6-14(10)21-22-18-16(32(28,29)30)8-12-7-13(31(25,26)27)9-15(20-11(2)23)17(12)19(18)24;;/h3-9,21H,1-2H3,(H,20,23)(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2/b22-18-;;