Acid Blue 1 - None , CAS No.116-95-0

CAS: 116-95-0 Cat. No.: A302264 Formula: C₂₇H₃₂N₂O₆S₂ Peso molecolare: 544.68 Numero EC: 204-165-1

GRADE & PURITY None

Synonyms

Alphazurine G | Ethanaminium,N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt | Azure Blue VX | P0597 | Sulfan Blue parent | AKOS015916398 | Brilliant Acid Blue | DTXSID8047008 | Xylene Blue

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

Alphazurine G | Ethanaminium,N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt | Azure Blue VX | P0597 | Sulfan Blue parent | AKOS015916398 | Brilliant Acid Blue | DTXSID8047008 | Xylene Blue

Specifiche e purezza

None

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

• Pubchem Sid: 488194806
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194806
• Sorrisi canonici: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=C(C=C3)S(=O)(=O)O)S(=O)(=O)[O-]
• IUPAC Name: 2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-5-sulfobenzenesulfonate
• InChIKey: IKHKJYWPWWBSFZ-UHFFFAOYSA-N
• INCHI: 1S/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)
• Isomeri SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=C(C=C3)S(=O)(=O)O)S(=O)(=O)[O-]
• Peso molecolare: 544.68
• Reaxy-Rn: 3785524
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3785524&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Dialkylarylamines Aniline and substituted anilines Sulfonyls Secondary ketimines Organosulfonic acids Azomethines Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Azomethine - Secondary ketimine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Tertiary amine - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Proprietà chimiche e fisiche

• Solubilità: Soluble in water
• Peso molecolare: 544.700 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 544.17 Da
• Monoisotopic Mass: 544.17 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 1050.000
• 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

Riferimenti

1. Muhammad Usman Amin, Ruiyuan Zhang, Lingwei Li, Hongjun You, Jixiang Fang.  (2021)  Solution-Based SERS Detection of Weak Surficial Affinity Molecules Using Cysteamine-Modified Au Bipyramids.  ANALYTICAL CHEMISTRY,      [PMID:34013734] [10.1021/acs.analchem.1c00439]

2. Ruixia Niu, Chao Wang, Hua Song, Lingzhi Liao, Jingling Wang, Weidong Ren.  (2016)  Synthesis and Characterization of Novel Aryl Alkyl Sulfonates Based on Nonylphenol.  JOURNAL OF SURFACTANTS AND DETERGENTS,  19  (3): (567-572).  [PMID:] [10.1007/s11743-016-1803-1]

Domande frequenti

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 116-95-0, the molecular formula is C27H32N2O6S2, and the molecular weight is 544.68 g/mol. InChIKey IKHKJYWPWWBSFZ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.