Direct Blue 86
| Chemical identification | |
|---|---|
| CAS identifier | 1330-38-7 |
| Pubchem identifier | 76045758 |
| DSSTox identifier | DTXSID3051674 |
| IUPAC name | copper disodium 2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonate |
| Structure | 2D:2D MOL2D MOL22D SDF 3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT |
| SMILES | [O-]S(=O)(=O)c1ccc2c(c1)C1=N/C/2=Nc2[n-]c(c3c2cccc3)/N=C/2N=C(/N=c/3[n-]/c(=N1)/c1ccccc31)c1c2cc(cc1)S(=O)(=O)[O-].[Na+].[Na+].[Cu+2] |
| InChI | InChI=1S/C32H16N8O6S2.Cu.2Na/c41-47(42,43)15-9-11-21-23(13-15)32-38-28-20-8-4-2-6-18(20)26(34-28)36-30-22-12-10-16(48(44,45)46)14-24(22)31(40-30)37-27-19-7-3-1-5-17(19)25(33-27)35-29(21)39-32;;;/h1-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);;;/q-2;+2;2*+1/p-2 |
| InChIKey | LSASILAMYYWGBH-UHFFFAOYSA-L |
| Chemical classification | |
|---|---|
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Tetrapyrroles and derivatives |
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