Tolonium , CAS No.1442649-22-0

CAS: 1442649-22-0 Cat. No.: T667837 分子式: C₁₅H₁₆N₃S⁺ 分子量: 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

同義語

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

保管条件

Room temperature

製品の性質

• ALogP: 1.8

名前と識別子

• カノニカル・スマイル: 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
• 異性体SMILES: CC1=CC2=C(C=C1N)SC3=CC(=[N+](C)C)C=CC3=N2
• 分子量: 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
    • 分類 Benzothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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

よくある質問

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.