Tetrabutylammonium Bis(4-methyl-1,2-benzenedithiolato)nickelate - ≥98%(HPLC)(T) , CAS No.15492-42-9

CAS: 15492-42-9 Cat. No.: T162571 Molecular Weight: 609.65 EC Number: 630-872-3 PubChem CID: 86280311

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

Tetrabutylammonium bis(4-methyl-1,2-benzenedithiolato)nickelate | MFCD12022530 | AKOS024462474 | TetrabutylammoniumBis(4-methyl-1,2-benzenedithiolato)nickelate | AS-62721 | T71844 | Tetrabutylammonium Bis(4-methyl-1,2-benzenedithiolato)nickelate, >/=98% |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Tetrabutylammonium bis(4-methyl-1, 2-benzenedithiolato)nickelate | MFCD12022530 | AKOS024462474 | TetrabutylammoniumBis(4-methyl-1, 2-benzenedithiolato)nickelate | AS-62721 | T71844 | Tetrabutylammonium Bis(4-methyl-1, 2-benzenedithiolato)nickelate, >/=98% |

Specifications & Purity

≥98%(HPLC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 504772482
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772482
• Canonical Smiles: CCCC[N+](CCCC)(CCCC)CCCC.CC1=CC(=C(C=C1)[S-])[S-].CC1=CC(=C(C=C1)[S-])[S-].[Ni+3]
• IUPAC Name: 4-methylbenzene-1,2-dithiolate;nickel(3+);tetrabutylazanium
• InChIKey: OGDOOYYRRAJVOI-UHFFFAOYSA-J
• INCHI: 1S/C16H36N.2C7H8S2.Ni/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-5-2-3-6(8)7(9)4-5;/h5-16H2,1-4H3;2*2-4,8-9H,1H3;/q+1;;;+3/p-4
• Isomeric SMILES: CCCC[N+](CCCC)(CCCC)CCCC.CC1=CC(=C(C=C1)[S-])[S-].CC1=CC(=C(C=C1)[S-])[S-].[Ni+3]
• PubChem CID: 86280311
• Molecular Weight: 609.65
• Reaxy-Rn: 16810342

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Tetraalkylammonium salts Organic transition metal salts Organosulfur compounds Hydrocarbon derivatives Amines Organic cations
• Molecular Framework: Not available
• Substituents: Toluene - Tetraalkylammonium salt - Quaternary ammonium salt - Organic transition metal salt - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Organosulfur compound - Organonitrogen compound - Amine - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 148 °C
• Molecular Weight: 609.700 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 608.202 Da
• Monoisotopic Mass: 608.202 Da
• Topological Polar Surface Area: 4.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 332.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 4

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