[(4-methyl-2-sulfanidylphenyl)sulfanyl][(5-methyl-2-sulfanidylphenyl)sulfanyl]nickelylium; tetrabutylazanium

• ChemBase ID: 158673
• Molecular Formular: C30H48NNiS4
• Molecular Mass: 609.66222
• Monoisotopic Mass: 608.20230244
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.Cc1ccc(c(c1)[S-])S[Ni+]Sc1cc(ccc1[S-])C
• Canonical SMILES: Cc1ccc(c(c1)[S-])S[Ni+]Sc1cc(C)ccc1[S-].CCCC[N+](CCCC)(CCCC)CCCC
• InChI: 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
• InChIKey: OGDOOYYRRAJVOI-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methyl-2-sulfanidylphenyl)sulfanyl][(5-methyl-2-sulfanidylphenyl)sulfanyl]nickelylium; tetrabutylazanium
• IUPAC Traditional name: [(4-methyl-2-sulfanidylphenyl)sulfanyl][(5-methyl-2-sulfanidylphenyl)sulfanyl]nickelylium; tetrabutylammonium
• Synonyms: Tetrabutylammonium bis(4-methyl-1,2-benzenedithiolato)nickelate

Database IDs

• CAS Number: 15492-42-9
• MDL Number: MFCD00216666
• PubChem SID: 24868114; 162252809
• PubChem CID: 16212903

CALCULATED PROPERTIES

• Acid pKa: 5.381394
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.883174
• LogD (pH = 7.4): 2.7733777
• Log P: 5.2748
• Molar Refractivity: 82.8868 cm^3
• Polarizability: 39.428173 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 149-151 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C30H48NNiS4

DETAILS

Sigma Aldrich - 444316

Packaging
250 mg in glass bottle