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Benzoic acid,3,3'-[(2,2'-disulfo[1,1'-biphenyl]-4,4'-diyl)bis(2,1-diazenediyl)]bis[6-hydroxy-,sodium salt (1:4) (6232-49-1)

Identification
Name:Benzoic acid,3,3'-[(2,2'-disulfo[1,1'-biphenyl]-4,4'-diyl)bis(2,1-diazenediyl)]bis[6-hydroxy-,sodium salt (1:4)
Synonyms:Benzoicacid, 3,3'-[(2,2'-disulfo[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[6-hydroxy-,tetrasodium salt (9CI); C.I. Mordant Yellow 26, tetrasodium salt (8CI);Antracromo Yellow; Belachrome Fast Yellow R; C.I. 22880; C.I. Mordant Yellow26; Calico Flavine R; Chromazol Yellow CR; Chrome Printing Yellow RG; ChromoCitronine RD; Chromocitronine; Chromocitronine R; Chromotartrine CR; CitronineYellow R; Eriochrome Flavine R; Milling Yellow MR; Mordant Pure Yellow;Perchrome Yellow GL; Sunchromine Fast Yellow RR; Superchrome Yellow GRN; UltraFlavine NS
CAS:6232-49-1
EINECS: 228-336-5
Molecular Formula: C26H18 N4 O12 S2 . 4 Na
Molecular Weight: 730.50
InChI: InChI=1/C26H18N4O12S2.4Na/c31-21-7-3-13(9-19(21)25(33)34)27-29-15-1-5-17(23(11-15)43(37,38)39)18-6-2-16(12-24(18)44(40,41)42)30-28-14-4-8-22(32)20(10-14)26(35)36;;;;/h1-12,29-30H,(H,33,34)(H,35,36)(H,37,38,39)(H,40,41,42);;;;/q;4*+1/p-4/b27-13+,28-14+;;;;
Molecular Structure: (C26H18N4O12S2.4Na) Benzoicacid, 3,3'-[(2,2'-disulfo[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[6-hydroxy-,tetrasodium salt (...
Properties
Specification:

The Mordant Yellow 26, with cas registry number 6232-49-1, has the systematic name of tetrasodium (3E,3'E)-3,3'-[(2,2'-disulfonatobiphenyl-4,4'-diyl)di(1E)hydrazin-2-yl-1-ylidene]bis(6-oxocyclohexa-1,4-diene-1-carboxylate). And its IUPAC name is tetrasodium (3E)-3-[[4-[4-[(2E)-2-(3-carboxylato-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-sulfonatophenyl]-3-sulfonatophenyl] hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate.

Physical properties about this chemical are: (1)ACD/LogP: 0.66; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -6; (4)ACD/LogD (pH 7.4): -6; (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: 16; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 265.44 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].[Na+].[Na+].O=C([O-])\C4=CC(=N/Nc3ccc(c2ccc(N/N=C/1\C=C/C(=O)C(\C([O-])=O)=C\1)cc2S([O-])(=O)=O)c(c3)S([O-])(=O)=O)/C=C\C4=O
(2)InChI: InChI=1/C26H18N4O12S2.4Na/c31-21-7-3-13(9-19(21)25(33)34)27-29-15-1-5-17(23(11-15)43(37,38)39)18-6-2-16(12-24(18)44(40,41)42)30-28-14-4-8-22(32)20(10-14)26(35)36;;;;/h1-12,29-30H,(H,33,34)(H,35,36)(H,37,38,39)(H,40,41,42);;;;/q;4*+1/p-4/b27-13+,28-14+;;;;
(3)InChIKey: NHCGVVCNJAVNSK-ABDWWNEJBA
(4)Std. InChI: InChI=1S/C26H18N4O12S2.4Na/c31-21-7-3-13(9-19(21)25(33)34)27-29-15-1-5-17(23(11-15)43(37,38)39)18-6-2-16(12-24(18)44(40,41)42)30-28-14-4-8-22(32)20(10-14)26(35)36;;;;/h1-12,29-30H,(H,33,34)(H,35,36)(H,37,38,39)(H,40,41,42);;;;/q;4*+1/p-4/b27-13+,28-14+;;;;
(5)Std. InChIKey: NHCGVVCNJAVNSK-UYMWVUMDSA-J

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