Alphazurine A - Biological stain , CAS No.3486-30-4

CAS: 3486-30-4 Cat. No.: A105506 Peso molecular: 690.8 Número EC: 222-476-0

GRADE & PURITY Biological Stain

Synonyms

Acid Blue O | Brilliant Acid Blue N Extra | SODIUM 4-((4-(BENZYL-ETHYLAMINO)PHENYL)-(4-(BENZYL-ETHYLAZANIUMYLIDENE)-1-CYCLOHEXA-2,5-DIENYLIDENE)METHYL)BENZENE-1,3-DISULFONATE | CI 42080 | Patent Blue A | 1264431-24-4 | Brilliant Acid Blue AS | EINECS 222-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Acid Blue O | Brilliant Acid Blue N Extra | SODIUM 4-((4-(BENZYL-ETHYLAMINO)PHENYL)-(4-(BENZYL-ETHYLAZANIUMYLIDENE)-1-CYCLOHEXA-2, 5-DIENYLIDENE)METHYL)BENZENE-1, 3-DISULFONATE | CI 42080 | Patent Blue A | 1264431-24-4 | Brilliant Acid Blue AS | EINECS 222-

Especificaciones y pureza

Biological stain

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Biological Stain

Nombres e identificadores

• Pubchem Sid: 504753848
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753848
• Sonrisas canónicas: CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC=CC=C4)C=C3)C5=C(C=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[benzyl(ethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonate
• InChIKey: FTUYQIPAPWPHNC-UHFFFAOYSA-M
• INCHI: 1S/C37H36N2O6S2.Na/c1-3-38(26-28-11-7-5-8-12-28)32-19-15-30(16-20-32)37(35-24-23-34(46(40,41)42)25-36(35)47(43,44)45)31-17-21-33(22-18-31)39(4-2)27-29-13-9-6-10-14-29;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);/q;+1/p-1
• Isómeros SMILES: CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC=CC=C4)C=C3)C5=C(C=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]
• WGK Alemania: 3
• Peso molecular: 690.8
• Reaxy-Rn: 14535330
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14535330&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Diphenylmethanes Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Aniline and substituted anilines Dialkylarylamines Benzylamines Aralkylamines Sulfonyls Secondary ketimines Organosulfonic acids Azomethines Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Organic oxides Organic sodium salts Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Diphenylmethane - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Benzylamine - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Aralkylamine - Azomethine - Secondary ketimine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Tertiary amine - Organic alkali metal salt - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organic zwitterion - Organic salt - Organic sodium salt - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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

• Punto de fusión (°C): 290°C
• Peso molecular: 690.800 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 690.183 Da
• Monoisotopic Mass: 690.183 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 1280.000
• 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: 2

XLogP3

Referencias

1. Fan Xiao, Ming Cao, Rongrong Chu, Xiaoyu Hu, Wenxiong Shi, Yingbo Chen.  (2021)  Novel Perylene-3, 4, 9, 10-tetracarboxylic dianhydride modified Zr-MOFs/Graphene oxide membrane for dye wastewater treatment.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:34863539] [10.1016/j.jcis.2021.11.113]

2. Qi Liu, Yang Liu, Xing Li, Guangneng Dong.  (2021)  Pulse laser-induced cell-like texture on surface of titanium alloy for tribological properties improvement.  WEAR,      [PMID:] [10.1016/j.wear.2021.203784]