Basic Brown 16 , CAS No.26381-41-9

CAS: 26381-41-9 Cat. No.: B1311030 EC番号: 247-640-9 PubChem CID: 117785

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Specifications

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入荷

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名前と識別子

• カノニカル・スマイル: C[N+](C)(C)C1=CC2=C(C=C1)C=CC(=C2N=NC3=CC=C(C=C3)N)O.[Cl-]
• IUPAC Name: [8-[(4-aminophenyl)diazenyl]-7-hydroxynaphthalen-2-yl]-trimethylazanium;chloride
• InChIKey: UXEAWNJALIUYRH-UHFFFAOYSA-N
• INCHI: 1S/C19H20N4O.ClH/c1-23(2,3)16-10-4-13-5-11-18(24)19(17(13)12-16)22-21-15-8-6-14(20)7-9-15;/h4-12H,1-3H3,(H2-,20,21,22,24);1H
• 異性体SMILES: C[N+](C)(C)C1=CC2=C(C=C1)C=CC(=C2N=NC3=CC=C(C=C3)N)O.[Cl-]
• 代替CAS番号: 26381-41-9
• PubChem CID: 117785

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Phenylhydrazines Aniline and substituted anilines Cyclic ketones Hydrazones Primary amines Organic zwitterions Organic oxides Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Phenylhydrazine - Aniline or substituted anilines - Monocyclic benzene moiety - Ketone - Cyclic ketone - Hydrazone - Amine - Organic zwitterion - Organic salt - Primary amine - Organic chloride salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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: 356.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 356.14 Da
• Monoisotopic Mass: 356.14 Da
• Topological Polar Surface Area: 71.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 439.000
• 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: 2

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