C.I. Direct Blue 6
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CAS Number 2602-46-2
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Catalog Number io-2015
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Classification Azo
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Molecular Weight 932.8000
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SMILES C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+]
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Direct Blue 6 (Technical Grade) can cause cancer according to an independent committee of scientific and health experts.
| 1 | DIRECT BLUE 6 |
| 2 | C.I. Direct Blue 6 |
| 3 | Airedale Blue 2BD |
| 4 | Direct Sky Blue K |
| 5 | Direct Blue 2B |
| Molecular Formula | C32H20N6Na4O14S4 |
|---|---|
| Canonical SMILES | C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+] |
| Isomeric SMILES | C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+] |
| Molecular Weight | 932.8000 |
| InChIKey | MPCYPRXRVWZKGF-UHFFFAOYSA-J |
| InChI | InChI=1S/C32H24N6O14S4.4Na/c33-23-13-21(53(41,42)43)9-17-11-25(55(47,48)49)29(31(39)27(17)23)37-35-19-5-1-15(2-6-19)16-3-7-20(8-4-16)36-38-30-26(56(50,51)52)12-18-10-22(54(44,45)46)14-24(34)28(18)32(30)40;;;;/h1-14,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4 |
| XLogP | 0.0000 |
| ExactMass | 931.9511 |
| MonoisotopicMass | 931.9511 |
| TPSA | 404.0000 |
| Complexity | 1710.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 4 |
| HBondAcceptorCount | 20 |
| RotatableBondCount | 5 |
| HeavyAtomCount | 60 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 5 |
| PatentCount | 0 |
| PatentFamilyCount | 0 |
| LiteratureCount | 47 |
