Basic Violet 16 - ≥95% , CAS No.6359-45-1

CAS: 6359-45-1 Cat. No.: B1287245 Formule: C₂₃H₂₉ClN₂ Poids moléculaire: 368.2 Numéro CE: 228-799-3 PubChem CID: 6433480

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: CCN(CC)C1=CC=C(C=C1)C=CC2=[N+](C3=CC=CC=C3C2(C)C)C.[Cl-]
• IUPAC Name: N,N-diethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;chloride
• InChIKey: PKALEBFTSZCHGU-UHFFFAOYSA-M
• INCHI: 1S/C23H29N2.ClH/c1-6-25(7-2)19-15-12-18(13-16-19)14-17-22-23(3,4)20-10-8-9-11-21(20)24(22)5;/h8-17H,6-7H2,1-5H3;1H/q+1;/p-1
• Isomères SMILES: CCN(CC)C1=CC=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3C2(C)C)C.[Cl-]
• PubChem CID: 6433480
• Poids moléculaire: 368.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Styrenes Dialkylarylamines Aniline and substituted anilines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Styrene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Organonitrogen compound - Organic salt - Organic nitrogen compound - Amine - Organic chloride salt - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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: 368.900 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 368.202 Da
• Monoisotopic Mass: 368.202 Da
• Topological Polar Surface Area: 6.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 504.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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