Brilliant Blue - analytical standard , CAS No.3844-45-9

CAS: 3844-45-9 Cat. No.: B295002 Formule: C₃₇H₃₄Na₂N₂O₉S₃ Poids moléculaire: 792.85 Beilstein Registry Number: 14855 Numéro CE: 223-339-8

GRADE & PURITY Analytical standard

Synonyms

Food Blue No.1 | SCHEMBL124486 | blue no. 1 | F0147 | N-ethyl-N-4-4-ethyl(3-sulfophenyl)methylaminophenyl(2-sulfophenyl)methylene-2,5-cyclohexadien-1-ylidene-3-sulfo-Benzenemethanaminium inner salt, disodium salt | Usacert Blue No. 1 | C19352 | Dolkwal Br

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonymes

Food Blue No.1 | SCHEMBL124486 | blue no. 1 | F0147 | N-ethyl-N-4-4-ethyl(3-sulfophenyl)methylaminophenyl(2-sulfophenyl)methylene-2,5-cyclohexadien-1-ylidene-3-sulfo-Benzenemethanaminium inner salt, disodium salt | Usacert Blue No. 1 | C19352 | Dolkwal Br

Spécifications et pureté

analytical standard

Conditions de stockage de stockage

Argon charged,Room temperature

Expédié en

Normal

Grade

Analytical standard

Noms et identifiants

Pubchem Sid

528769874

Sourires canoniques

CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+]

IUPAC Name

disodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate

InChIKey

SGHZXLIDFTYFHQ-UHFFFAOYSA-L

INCHI

1S/C37H36N2O9S3.2Na/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2

Isomères SMILES

CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+]

WGK Allemagne

3

RTECS

BQ4725000

Poids moléculaire

792.85

Beilstein

14855

Reaxy-Rn

5724846

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5724846&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Diphenylmethanes Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Dialkylarylamines Benzylamines Aniline and substituted anilines Aralkylamines Organosulfonic acids Sulfonyls Azomethines Secondary ketimines Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• 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 - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic salt - Organic sodium salt - Aromatic homomonocyclic compound
• Description: 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: organic molecular entity

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

Mécanismes d'action

Propriétés chimiques et physiques

• Point de fusion (°C): 283°C
• Poids moléculaire: 792.900 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 792.122 Da
• Monoisotopic Mass: 792.122 Da
• Topological Polar Surface Area: 203.000 Ų
• Heavy Atom Count: 53
• Formal Charge: 0
• Complexity: 1510.000
• 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