Astrazon Brilliant Red 4G - AR , CAS No.12217-48-0

CAS: 12217-48-0 Cat. No.: A302650 Peso molecular: 379.9 Número EC: 235-399-2

GRADE & PURITY AR

Synonyms

2-(2-(4-((2-Cyanoethyl)methylamino)phenyl)vinyl)-1,3,3-trimethyl-3H-indolium chloride | Basic Red 14 | 3-[N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile;chloride | CI BASIC RED 14 | SYNACRIL BRILLIANT RED 4G | CI BASIC R

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-(2-(4-((2-Cyanoethyl)methylamino)phenyl)vinyl)-1, 3, 3-trimethyl-3H-indolium chloride | Basic Red 14 | 3-[N-methyl-4-[(E)-2-(1, 3, 3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile;chloride | CI BASIC RED 14 | SYNACRIL BRILLIANT RED 4G | CI BASIC R

Especificaciones y pureza

AR

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

AR

Nombres e identificadores

• Pubchem Sid: 488195777
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195777
• Sonrisas canónicas: CC1(C2=CC=CC=C2[N+](=C1C=CC3=CC=C(C=C3)N(C)CCC#N)C)C.[Cl-]
• IUPAC Name: 3-[N-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile;chloride
• InChIKey: NJIRSTSECXKPCO-UHFFFAOYSA-M
• INCHI: 1S/C23H26N3.ClH/c1-23(2)20-8-5-6-9-21(20)26(4)22(23)15-12-18-10-13-19(14-11-18)25(3)17-7-16-24;/h5-6,8-15H,7,17H2,1-4H3;1H/q+1;/p-1
• Isómeros SMILES: CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=CC=C(C=C3)N(C)CCC#N)C)C.[Cl-]
• Peso molecular: 379.9
• Reaxy-Rn: 57150287
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=57150287&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Styrenes Dialkylarylamines Aniline and substituted anilines Propargyl-type 1,3-dipolar organic compounds Nitriles Azacyclic compounds Organic chloride salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Styrene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Nitrile - Carbonitrile - Azacycle - Organic salt - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Organonitrogen compound - Amine - Organic chloride salt - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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

• Peso molecular: 379.900 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 379.182 Da
• Monoisotopic Mass: 379.182 Da
• Topological Polar Surface Area: 30.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 598.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

XLogP3

Referencias

1. Zhenli Sun, Yiyan Zhang, Zijin Hong, Jingjing Du.  (2025)  Dual-channel surface-enhanced Raman spectroscopy integrated with machine learning for accurate classification of mixed dyes.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:40882329] [10.1016/j.saa.2025.126859]

2. Xuzheng Liu, Yaning Zhao, Xiaoyi Wu, Yueli Zhou, Yingheng Liu, Shilei Wang, Yufeng Zhang, Hongye Yang, Fangfang Song, Cui Huang.  (2025)  Spatiotemporally Programming Microenvironment to Recapitulate Endochondral Ossification via Greenhouse-Inspired Bionic Niche.  ADVANCED MATERIALS,      [PMID:40317581] [10.1002/adma.202504057]

3. Rongyan He, Qiuyu Cao, Wenhui Yan, Shuting Xiao, Xiaoying Liang, Yuxiu Ye, Dongting Zhangsun, Sulan Luo.  (2026)  A Tailorable and Transferable Flexible Patch for Simultaneous Electrostimulation and Electro-Controlled Drug Delivery in Wound Management.  Small Science,  6  (4): (e202500570).  [PMID:] [10.1002/smsc.202500570]