Cresyl Violet , CAS No.18472-89-4

CAS: 18472-89-4 Cat. No.: C1291570 Formule: C₁₉H₁₈ClN₃O Poids moléculaire: 339.82 PubChem CID: 29092

Storage

Room temperature

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Spécifications

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Expédié en

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Noms et identifiants

Sourires canoniques

CC1=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=CC1=[N+](C)C.[Cl-]

IUPAC Name

(5-amino-10-methylbenzo[a]phenoxazin-9-ylidene)-dimethylazanium;chloride

InChIKey

ZHAFUINZIZIXFC-UHFFFAOYSA-N

INCHI

1S/C19H17N3O.ClH/c1-11-8-15-17(10-16(11)22(2)3)23-18-9-14(20)12-6-4-5-7-13(12)19(18)21-15;/h4-10,20H,1-3H3;1H

Isomères SMILES

CC1=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=CC1=[N+](C)C.[Cl-]

PubChem CID

29092

Poids moléculaire

339.82

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzoxazines
      • Subclass Phenoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzoxazines
• Subclass: Phenoxazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxazines
• Alternative Parents: Naphthalenes Dialkylarylamines Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenoxazine - Naphthalene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Benzenoid - Heteroaromatic compound - Tertiary amine - Oxacycle - Azacycle - Amine - Organic salt - Organic chloride salt - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 339.800 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 339.114 Da
• Monoisotopic Mass: 339.114 Da
• Topological Polar Surface Area: 50.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 639.000
• 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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