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4197-09-5

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Basic Information
CAS No.: 4197-09-5
Name: ACID VIOLET 7
Molecular Structure:
Molecular Structure of 4197-09-5 (ACID VIOLET 7)
Formula: C18H15N3Na2O9S2
Molecular Weight: 527.42
Synonyms: 2,7-Naphthalenedisulfonicacid, 3-[[4-(acetylamino)phenyl]azo]-4,5-dihydroxy-, disodium salt (9CI);C.I. Acid Violet 6, disodium salt (8CI);Azo Rhodine 8BC;Benzocaprol red;C.I. 16600;Chrome Fast Blue GR;Chromocetil Red 6B;Chromotrope 6B;Erio Carmine 2B;Erio Carmine 2BF supra I;Fast Fuchsin 6B;Fast Fuchsine 6B;Kiton Fuchine 6BC;Tertracid Red 7B;
Density: 1.73g/cm3
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Specification

The systematic name of this chemical is 2,7-Naphthalenedisulfonicacid, 3-[2-[4-(acetylamino)phenyl]diazenyl]-4,5-dihydroxy. The CAS registry number is 4197-09-5. In addition, the molecular formula is C18H15N3Na2O9S2 and the molecular weight is 527.42. It should be stored in a cool and dry place.

Physical properties about 2,7-Naphthalenedisulfonicacid, 3-[2-[4-(acetylamino)phenyl]diazenyl]-4,5-dihydroxy are: (1)ACD/LogP: -1.93; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -6.58; (4)ACD/LogD (pH 7.4): -7.34; (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: 2; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 187.71 Å2; (13)Rotatable Bond Count: 3; (14)Tautomer Count: 110; (15)Topological Polar Surface Area: 222; (16)Heavy Atom Count: 34; (17)Complexity: 1010; (18)Covalently-Bonded Unit Count: 3.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].[O-]S(=O)(=O)c3cc(O)c2c(\C=C(/C(=N\Nc1ccc(NC(=O)C)cc1)C2=O)S([O-])(=O)=O)c3
(2)InChI: InChI=1/C18H15N3O9S2.2Na/c1-9(22)19-11-2-4-12(5-3-11)20-21-17-15(32(28,29)30)7-10-6-13(31(25,26)27)8-14(23)16(10)18(17)24;;/h2-8,20,23H,1H3,(H,19,22)(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2/b21-17+;;
(3)InChIKey: WAOPZAWBGLPZDF-STYLXLPYBP