Picrasidine S , CAS No.112503-87-4

CAS: 112503-87-4 Cat. No.: P1277551 PubChem CID: 5318873

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Verschickt in

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Namen und Kennungen

• Kanonisches Lächeln: COC1=CC=CC2=C1NC3=C2C(=CN=C3C4CCCC5=[N+]4C=C(C6=C5NC7=C6C=CC=C7OC)OC)OC
• IUPAC Name: 4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium
• InChIKey: ZHIAAGUQJJWYBK-UHFFFAOYSA-O
• INCHI: 1S/C30H28N4O4/c1-35-20-12-6-9-17-25-23(38-4)15-34-18(28(25)32-26(17)20)10-7-11-19(34)29-30-24(22(37-3)14-31-29)16-8-5-13-21(36-2)27(16)33-30/h5-6,8-9,12-15,19H,7,10-11H2,1-4H3,(H,31,33)/p+1
• Isomere SMILES: COC1=CC=CC2=C1NC3=C2C(=CN=C3C4CCCC5=[N+]4C=C(C6=C5NC7=C6C=CC=C7OC)OC)OC
• PubChem CID: 5318873

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Klasse Harmala alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Klasse: Harmala alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Harmala alkaloids
• Alternative Parents: Beta carbolines Bipyridines and oligopyridines Indoles Anisoles Alkyl aryl ethers Pyridinium derivatives Pyrroles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Harman - Beta-carboline - Pyridoindole - Bipyridine - Indole - Indole or derivatives - Anisole - Phenol ether - Alkyl aryl ether - Benzenoid - Pyridine - Pyridinium - Heteroaromatic compound - Pyrrole - Organoheterocyclic compound - Azacycle - Ether - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as harmala alkaloids. These are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 509.600 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 509.219 Da
• Monoisotopic Mass: 509.219 Da
• Topological Polar Surface Area: 85.300 Ų
• Heavy Atom Count: 38
• Formal Charge: 1
• Complexity: 834.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

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Store at room temperature.

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