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

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

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C[N+](C)(C)C1=CC2=C(C=C1)C=CC(=C2N=NC3=CC=C(C=C3)N)O.[Cl-]
• Alternate CAS: 26381-41-9
• PubChem CID: 117785

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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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