| CAS Number | 68401-88-7 |
| Catalog Number | AG00G01U(AGN-PC-0TSFZ8) |
| Chemical Name | 1-Butanaminium, N,N,N-tributyl-,(SP-4-1)-bis[4,5-di(mercapto-kS)-1,3-dithiole-2-thionato(2-)]nickelate(1-)OTHER CA INDEX NAMES:Nickelate(1-), bis[4,5-di(mercapto-kS)-1,3-dithiole-2-thionato(2-)]-,(SP-4-1)-, N,N,N-tributyl-1-butanaminium |
| IUPAC Name | nickel(3+);2-sulfanylidene-1,3-dithiole-4,5-dithiolate;tetrabutylazanium |
| InChI | InChI=1S/C16H36N.2C3H2S5.Ni/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*4-1-2(5)8-3(6)7-1;/h5-16H2,1-4H3;2*4-5H;/q+1;;;+3/p-4 |
| InChI Key | RORVWUFVFQXASJ-UHFFFAOYSA-J |
| MDL Number | MFCD00059124 |
| Molecular Formula | C22H36NNiS10 |
| Molecular Weight | 693.8713 |
| SMILES | [Ni+3].[S-]C1=C([S-])SC(=S)S1.[S-]C1=C([S-])SC(=S)S1.CCCC[N+](CCCC)(CCCC)CCCC |
| Synonyms | Tetrabutylammonium Bis(1,3-dithiole-2-thione-4,5-dithiolato)nickel(III) Complex,
68401-87-6,
MFCD00059124,
Tetra-n-butylammonium bis(1,3-dithiole-2-thione-4,5-dithiolato) nickel(III) complex,
68401-88-7,
T1272,
|
| Complexity | 442 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 4 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 691.941g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 693.83g/mol |
| Monoisotopic Mass | 691.941g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 169A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number