GRADE & PURITY ≥98%

Synonyms

SCHEMBL543515 | FT-0697691 | Nickel, (1-butanamine)[[2,2'-(thio-.kappa.S)bis[4-(1,1,3,3-tetramethylbutyl)phenolato-.kappa.O]](2-)]- | DTXSID9065780 | Nickel, (1-butanamine)((2,2'-(thio-kappaS)bis(4-(1,1,3,3-tetramethylbutyl)phenolato-kappaO))(2-))- | (But

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL543515 | FT-0697691 | Nickel, (1-butanamine)[[2, 2'-(thio-.kappa.S)bis[4-(1, 1, 3, 3-tetramethylbutyl)phenolato-.kappa.O]](2-)]- | DTXSID9065780 | Nickel, (1-butanamine)((2, 2'-(thio-kappaS)bis(4-(1, 1, 3, 3-tetramethylbutyl)phenolato-kappaO))(2-))- | (But

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488186253
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186253
• Canonical Smiles: CCCCN.CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)[O-])SC2=C(C=CC(=C2)C(C)(C)CC(C)(C)C)[O-].[Ni+2]
• IUPAC Name: butan-1-amine;nickel(2+);2-[2-oxido-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenolate
• InChIKey: DPLLDVMBMPQDCO-UHFFFAOYSA-L
• INCHI: 1S/C28H42O2S.C4H11N.Ni/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)31-24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6;1-2-3-4-5;/h11-16,29-30H,17-18H2,1-10H3;2-5H2,1H3;/q;;+2/p-2
• Isomeric SMILES: CCCCN.CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)[O-])SC2=C(C=CC(=C2)C(C)(C)CC(C)(C)C)[O-].[Ni+2]
• PubChem CID: 84486
• Molecular Weight: 572.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Primary amines
          • Level6 Monoalkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Primary amines
• Direct Parent: Monoalkylamines
• Alternative Parents: Organopnictogen compounds Organic salts Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Organopnictogen compound - Hydrocarbon derivative - Organic salt - Primary aliphatic amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine 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): 245-280° C
• Molecular Weight: 572.500 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 571.299 Da
• Monoisotopic Mass: 571.299 Da
• Topological Polar Surface Area: 97.400 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 532.000
• 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: 3

XLogP3

References

1. Ce Chen, Lidong Yu, Xueting Li, Zewen Yu, Danjie Song, Siqi Wang, Fangshun Li, Shanshan Jiang, Yajie Chen, Jucai Xu, Jianglin Fan, Bingsheng Li, Li Li.  (2024)  Reducing Oxidative Stress Levels and Inhibiting Aging by l-Cysteine-Derived Carbon Dots with Highly Efficient Broad-Spectrum UV Absorption.  ACS Applied Materials & Interfaces,      [PMID:39121011] [10.1021/acsami.4c02955]