ULTRAMARINE BLUE
General Information
| Mainterm | ULTRAMARINE BLUE |
| Doc Type | NUL |
| CAS Reg.No.(or other ID) | 57455-37-5 |
| Regnum |
177.2800 178.3297 178.3970 73.50 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 71587188 |
| IUPAC Name | |
| InChI | InChI=1S/6Al.8Na.6O4Si.H2S3/c;;;;;;;;;;;;;;6*1-5(2,3)4;1-3-2/h;;;;;;;;;;;;;;;;;;;;1-2H/q6*+3;8*+1;6*-4;/p-2 |
| InChI Key | IRERQBUNZFJFGC-UHFFFAOYSA-L |
| Canonical SMILES | [O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[S-]S[S-] |
| Molecular Formula | Al6Na8O24S3Si6 |
| Wikipedia | ultramarine blue |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 994.473 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 27 |
| Rotatable Bond Count | 0 |
| Complexity | 19.1 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A P j x g A B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 581.0 |
| Monoisotopic Mass | 993.463 |
| Exact Mass | 993.463 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 47 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 21 |
From Pubchem