Cotarnine iodide , CAS No.30936-27-7

CAS: 30936-27-7 Cat. No.: C1029014 PubChem CID: 14432812

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: C[N+]1=CC2=C(C3=C(C=C2CC1)OCO3)OC.[I-]
• IUPAC Name: 4-methoxy-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;iodide
• InChIKey: NBQXHDRCUOJFQO-UHFFFAOYSA-M
• INCHI: 1S/C12H14NO3.HI/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h5-6H,3-4,7H2,1-2H3;1H/q+1;/p-1
• 異性体SMILES: C[N+]1=CC2=C(C3=C(C=C2CC1)OCO3)OC.[I-]
• 代替CAS番号: 30936-27-7
• PubChem CID: 14432812

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Dihydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Dihydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dihydroisoquinolines
• Alternative Parents: Benzodioxoles Anisoles Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic iodide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroisoquinoline - Benzodioxole - Anisole - Alkyl aryl ether - Benzenoid - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Acetal - Ether - Oxacycle - Organic iodide salt - Organic salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as dihydroisoquinolines. These are isoquinoline derivatives where exactly two carbon atoms joined by an aromatic bond are linked with a hydrogen atom each, resulting in a CC single bond.
• 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: 347.150 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 347.002 Da
• Monoisotopic Mass: 347.002 Da
• Topological Polar Surface Area: 30.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 305.000
• 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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