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

CAS: 209518-16-1 Cat. No.: M113056 分子式: C₁₆H₂₅NNa₂O₆S₂ 分子量: 437.5 EC番号: 687-658-8

グレード＆純度 ≥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

概要

Oxidative chromogen reagent

仕様

同義語

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

仕様と純度

≥97%

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥97%

名前と識別子

パブケム・シド

504771189

パブケム・シド・ウル

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

カノニカル・スマイル

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

異性体SMILES

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

分子量

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
    • 分類 Benzene and substituted derivatives
      • Subclass Xylenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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