Copper(II) ionophore I - ≥95% , CAS No.125769-67-7

CAS: 125769-67-7 Cat. No.: C355639 Molecular Weight: 512.9

GRADE & PURITY ≥95%

Synonyms

J-005291 | AT25393 | SCHEMBL934657 | Carbamodithioic acid, N,N-bis(2-methylpropyl)-, C,C'-[1,2-phenylenebis(methylene)] ester | 1,2-phenylenebis(methylene) bis(diisobutylcarbamodithioate) | DTXSID30409087 | AKOS025294230 | Copper(II) ionophore I | Copper(

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

A neutral ionophore for Cu2+-selective polymer membrane electrodes.

Specifications

Synonyms

J-005291 | AT25393 | SCHEMBL934657 | Carbamodithioic acid, N, N-bis(2-methylpropyl)-, C, C'-[1, 2-phenylenebis(methylene)] ester | 1, 2-phenylenebis(methylene) bis(diisobutylcarbamodithioate) | DTXSID30409087 | AKOS025294230 | Copper(II) ionophore I | Copper(

Specifications & Purity

≥95%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488195129
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195129
• Canonical Smiles: CC(C)CN(CC(C)C)C(=S)SCC1=CC=CC=C1CSC(=S)N(CC(C)C)CC(C)C
• IUPAC Name: [2-[bis(2-methylpropyl)carbamothioylsulfanylmethyl]phenyl]methyl N,N-bis(2-methylpropyl)carbamodithioate
• InChIKey: JOEGUDLMKJATMX-UHFFFAOYSA-N
• INCHI: 1S/C26H44N2S4/c1-19(2)13-27(14-20(3)4)25(29)31-17-23-11-9-10-12-24(23)18-32-26(30)28(15-21(5)6)16-22(7)8/h9-12,19-22H,13-18H2,1-8H3
• Isomeric SMILES: CC(C)CN(CC(C)C)C(=S)SCC1=CC=CC=C1CSC(=S)N(CC(C)C)CC(C)C
• WGK Germany: 3
• Molecular Weight: 512.9
• Reaxy-Rn: 29622863
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29622863&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Dithiocarbamic acid esters Sulfenyl compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Dithiocarbamic acid ester - Sulfenyl compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Sensitivity: Air sensitive
• Boil Point(°C): ~574.5° C at 760 mmHg (Predicted)
• Melt Point(°C): 91-92° C
• Molecular Weight: 512.900 g/mol
• XLogP3: 8.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 14
• Exact Mass: 512.239 Da
• Monoisotopic Mass: 512.239 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 480.000
• 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: 1