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| CAS No.: | 6232-49-1 |
|---|---|
| Name: | Mordant Yellow 26 |
| Molecular Structure: | |
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| Formula: | C26H14N4Na4O12S2 |
| Molecular Weight: | 730.50 |
| 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; |
| EINECS: | 228-336-5 |
| PSA: | 301.32000 |
| LogP: | 4.29240 |
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- Total:22 Page 1 of 1 1
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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