N,N-Bis(4-sulfobutyl)-3,5-dimethylaniline disodium salt (MADB) - ≥97% , CAS No.209518-16-1

CAS: 209518-16-1 Cat. No.: M113056 Fórmula: C₁₆H₂₅NNa₂O₆S₂ Peso molecular: 437.5 Número EC: 687-658-8

CALIDAD & PUREZA ≥97%

Synonyms

MADB 4,4'-[(3,5-Dimethylphenyl)imino]bis-1-butanesulfonic acid disodium salt N,N-Bis(4-sulfobutyl)-3,5-dimethylaniline disodium salt

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

Oxidative chromogen reagent

Especificaciones

Sinónimos

MADB 4,4'-[(3,5-Dimethylphenyl)imino]bis-1-butanesulfonic acid disodium salt N,N-Bis(4-sulfobutyl)-3,5-dimethylaniline disodium salt

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

504771189

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504771189

Sonrisas canónicas

CC1=CC(=CC(=C1)N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])C.[Na+].[Na+]

IUPAC Name

disodium;4-[3,5-dimethyl-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate

InChIKey

SXHBILQYQWZSIW-UHFFFAOYSA-L

INCHI

1S/C16H27NO6S2.2Na/c1-14-11-15(2)13-16(12-14)17(7-3-5-9-24(18,19)20)8-4-6-10-25(21,22)23;;/h11-13H,3-10H2,1-2H3,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2

Isómeros SMILES

CC1=CC(=CC(=C1)N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])C.[Na+].[Na+]

Peso molecular

437.5

Reaxy-Rn

41543224

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41543224&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Xylenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: m-Xylenes
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Sulfonyls Organosulfonic acids Alkanesulfonic acids Organopnictogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-xylene - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Tertiary amine - Organic alkali metal salt - Organic sodium salt - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.
• 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

Propiedades químicas y físicas

• Peso molecular: 437.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 437.092 Da
• Monoisotopic Mass: 437.092 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 502.000
• 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