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

CAS: 116-95-0 Cat. No.: A302264 Fórmula: C₂₇H₃₂N₂O₆S₂ Peso molecular: 544.68 Número CE: 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

Sinónimos

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

Especificações e pureza

None

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Nomes e identificadores

Pubchem Sid

488194806

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488194806

Sorrisos canónicos

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)

SMILES isoméricas

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 molecular

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
• Descrição: 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

Propriedades químicas e físicas

• Solubilidade: Soluble in water
• Peso molecular: 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

Perguntas frequentes

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.