C.I. solvent blue 129
General Information
| Mainterm | C.I. solvent blue 129 |
| CAS Reg.No.(or other ID) | 68155-92-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 121494091 |
| IUPAC Name | |
| InChI | InChI=1S/C32H18N8O6S2.2C16H35N.Cu/c41-47(42,43)15-9-11-21-23(13-15)32-38-29(21)36-27-18-6-2-1-5-17(18)25(34-27)33-26-19-7-3-4-8-20(19)28(35-26)37-31-24-14-16(48(44,45)46)10-12-22(24)30(39-31)40-32;2*1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2;/h1-14,21,25H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);2*15-17H,5-14H2,1-4H3;/q-2;;;+2 |
| InChI Key | GBTNCRZBGFMBGM-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(CC)CNCC(CC)CCCC.CCCCC(CC)CNCC(CC)CCCC.C1=CC=C2C(=C1)C3[N-]C2=NC4=NC(=C5C4C=CC(=C5)S(=O)(=O)O)N=C6C7=C(C=C(C=C7)S(=O)(=O)O)C(=N6)N=C8C9=CC=CC=C9C(=N8)[N-]3.[Cu+2] |
| Molecular Formula | C64H88CuN10O6S2 |
| Wikipedia | solvent blue 129 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 1221.138 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 26 |
| Complexity | 2110.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B / + A B g A A A E A A A A A A A A A A A A A W I E C A A w Y M E A A A A A A F g B U A A A H A Q Q C A A A D Q D B W A Q z A Y L A A I K g A i J i Z H D C A E E g A A A J i J g 4 B J i I I K K A m R G E I A h o k A K I i A c Q g I A O k A A A g A A Q A A A g A A E A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 226.0 |
| Monoisotopic Mass | 1219.563 |
| Exact Mass | 1219.563 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 83 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 6 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 4 |
From Pubchem