Tolonium , CAS No.1442649-22-0

CAS: 1442649-22-0 Cat. No.: T667837 Fórmula: C₁₅H₁₆N₃S⁺ Peso molecular: 270.4

Synonyms

Tolonium | Tolonium cation | Tolonium ion | UNII-P3Y6XJA2D1 | P3Y6XJA2D1 | Phenothiazin-5-ium, 3-amino-7-(dimethylamino)-2-methyl- | 3-Amino-7-(dimethylamino)-2-methylphenothiazin-5-ium | CHEBI:87648 | MLS000738130 | NSC11225 | NCGC00181775-01 | SMR000393

Storage

Room temperature

Specifications

Sinónimos

Tolonium | Tolonium cation | Tolonium ion | UNII-P3Y6XJA2D1 | P3Y6XJA2D1 | Phenothiazin-5-ium, 3-amino-7-(dimethylamino)-2-methyl- | 3-Amino-7-(dimethylamino)-2-methylphenothiazin-5-ium | CHEBI:87648 | MLS000738130 | NSC11225 | NCGC00181775-01 | SMR000393

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 1.8

Nombres e identificadores

• Sonrisas canónicas: CC1=CC2=C(C=C1N)SC3=CC(=[N+](C)C)C=CC3=N2
• IUPAC Name: (7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium
• InChIKey: KZEUBCUXBNEMSQ-UHFFFAOYSA-O
• INCHI: 1S/C15H15N3S/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13/h4-8,16H,1-3H3/p+1
• Isómeros SMILES: CC1=CC2=C(C=C1N)SC3=CC(=[N+](C)C)C=CC3=N2
• Peso molecular: 270.4
• Reaxy-Rn: 3557567
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3557567&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazines
• Alternative Parents: Benzenoids Secondary ketimines Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazine - Benzenoid - Heteroaromatic compound - Secondary ketimine - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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: 270.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 270.106 Da
• Monoisotopic Mass: 270.106 Da
• Topological Polar Surface Area: 66.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 1
• Complexity: 511.000
• 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

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

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

The CAS Number is 1442649-22-0, the molecular formula is C15H16N3S?, and the molecular weight is 270.4 g/mol. InChIKey KZEUBCUXBNEMSQ-UHFFFAOYSA-O.

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.