Bufotenium , CAS No.60657-23-0

CAS: 60657-23-0 Cat. No.: B1345793 PubChem CID: 656705

Storage

Room temperature

Shipped In

Normal

仕様

保管条件

Room temperature

入荷

Normal

名前と識別子

カノニカル・スマイル

C[N+](C)(C)CCC1=CNC2=C1C=C(C=C2)O

IUPAC Name

2-(5-hydroxy-1H-indol-3-yl)ethyl-trimethylazanium

InChIKey

HIYGARYIJIZXGW-UHFFFAOYSA-O

INCHI

1S/C13H18N2O/c1-15(2,3)7-6-10-9-14-13-5-4-11(16)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3/p+1

異性体SMILES

C[N+](C)(C)CCC1=CNC2=C1C=C(C=C2)O

代替CAS番号

60657-23-0

PubChem CID

656705

MeSH用語

bufotenium;cinobufotenine;cinobufotenine bromide;cinobufotenine chloride

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Indoles and derivatives
      • Subclass Tryptamines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Serotonins
• Alternative Parents: Hydroxyindoles 3-alkylindoles Alkaloids and derivatives Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Substituted pyrroles Tetraalkylammonium salts Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Serotonin - 3-alkylindole - Hydroxyindole - Indole - Alkaloid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Substituted pyrrole - Benzenoid - Pyrrole - Quaternary ammonium salt - Tetraalkylammonium salt - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Organooxygen compound - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as serotonins. These are compounds containing a serotonin moiety, which consists of an indole that bears an aminoethyl a position 2 and a hydroxyl group at position 5.
• External Descriptors: citraconoyl group

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: 219.300 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 219.15 Da
• Monoisotopic Mass: 219.15 Da
• Topological Polar Surface Area: 36.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 1
• Complexity: 237.000
• 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: 1