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| CAS No.: | 4121-67-9 |
|---|---|
| Name: | sodium 2-[2-(2,3-dihydro-1,3-dioxo-1H-inden-2-yl)-6-quinolyl]-6-methylbenzothiazole-7-sulphonate |
| Molecular Structure: | |
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| Formula: | C26H15N2NaO5S2 |
| Molecular Weight: | 522.52747 |
| Synonyms: | sodium 2-[2-(2,3-dihydro-1,3-dioxo-1H-inden-2-yl)-6-quinolyl]-6-methylbenzothiazole-7-sulphonate;2-[2-(2,3-Dihydro-1,3-dioxo-1H-inden-2-yl)quinolin-6-yl]-6-methyl-7-benzothiazolesulfonic acid sodium salt; |
| EINECS: | 223-919-0 |
| PSA: | 153.74000 |
| LogP: | 5.96760 |
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Specification
The CAS register number of Direct Yellow 119 is 4121-67-9. It also can be called as 2-[2-(2,3-Dihydro-1,3-dioxo-1H-inden-2-yl)quinolin-6-yl]-6-methyl-7-benzothiazolesulfonic acid sodium salt and the IUPAC name about this chemical is sodium 2-[2-(1,3-dioxoinden-2-yl)quinolin-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate. The molecular formula about this chemical is C26H15N2NaO5S2 and the molecular weight is 522.52747.
Physical properties about Direct Yellow 119 are: (1)ACD/LogP: 3.92; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.41; (4)ACD/LogD (pH 7.4): 0.33; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.01; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 150.91 Å2.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].O=C2c1ccccc1C(=O)C2c6nc5c(cc(c3nc4ccc(c(c4s3)S([O-])(=O)=O)C)cc5)cc6
(2)InChI: InChI=1/C26H16N2O5S2.Na/c1-13-6-9-20-24(25(13)35(31,32)33)34-26(28-20)15-8-10-18-14(12-15)7-11-19(27-18)21-22(29)16-4-2-3-5-17(16)23(21)30;/h2-12,21H,1H3,(H,31,32,33);/q;+1/p-1
(3)InChIKey: CBELTANGRJODTC-REWHXWOFAF
(4)Std. InChI: InChI=1S/C26H16N2O5S2.Na/c1-13-6-9-20-24(25(13)35(31,32)33)34-26(28-20)15-8-10-18-14(12-15)7-11-19(27-18)21-22(29)16-4-2-3-5-17(16)23(21)30;/h2-12,21H,1H3,(H,31,32,33);/q;+1/p-1
(5)Std. InChIKey: CBELTANGRJODTC-UHFFFAOYSA-M