Datelliptium , CAS No.81531-57-9

CAS: 81531-57-9 Cat. No.: D667960 Fórmula: C₂₃H₂₈N₃O⁺ Peso molecular: 362.5

Synonyms

Detalliptinium|DATELLIPTIUM|Datelliptium ion|Datelliptium cation|SR 95156B|Diethylaminoethyl-2-oh-9-ellipticinium|2-Diethylaminoethyl-9-hydroxyellipticinium|6H-Pyrido(4,3-b)carbazolium, 2-(2-(diethylamino)ethyl)-9-hydroxy-5,11-dimethyl-|2-(2-(DIETHYLAMINO)ETHYL)-9-HYDROXY-5,11-DIMETHYL-6H-PYRIDO(4,3-B)CARBAZOLIUM|2-(2-Diethylamino-ethyl)-9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium|2-[2-(diethylamino)ethyl]-9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium|6H-Pyrido(4,3-b)carbazolium, 2-(2-(diethylamino)ethyl)-5,11-dimethyl-9-hydroxy-

Storage

Room temperature

Especificaciones

Sinónimos

Detalliptinium | DATELLIPTIUM | Datelliptium ion | Datelliptium cation | SR 95156B | Diethylaminoethyl-2-oh-9-ellipticinium | 2-Diethylaminoethyl-9-hydroxyellipticinium | 6H-Pyrido(4,3-b)carbazolium, 2-(2-(diethylamino)ethyl)-9-hydroxy-5,11-dimethyl- | 2-(2-(DIETHYLAMINO)ETHYL)-9-HYDROXY-5,11-DIMETHYL-6H-PYRIDO(4,3-B)CARBAZOLIUM | 2-(2-Di Show more

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

ALogP

5.3

Nombres e identificadores

Sonrisas canónicas

CCN(CC)CC[N+]1=CC2=C(C3=C(C(=C2C=C1)C)NC4=C3C=C(C=C4)O)C

IUPAC Name

2-[2-(diethylamino)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol

InChIKey

NGOHTJBYABHJKF-UHFFFAOYSA-O

INCHI

1S/C23H27N3O/c1-5-25(6-2)11-12-26-10-9-18-16(4)23-22(15(3)20(18)14-26)19-13-17(27)7-8-21(19)24-23/h7-10,13-14,27H,5-6,11-12H2,1-4H3/p+1

Isómeros SMILES

CCN(CC)CC[N+]1=CC2=C(C3=C(C(=C2C=C1)C)NC4=C3C=C(C=C4)O)C

Peso molecular

362.5

Reaxy-Rn

6940251

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6940251&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: Isoquinolines and derivatives Hydroxyindoles Indoles 1-hydroxy-2-unsubstituted benzenoids Pyridinium derivatives Pyrroles Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - Isoquinoline - Hydroxyindole - Indole - 1-hydroxy-2-unsubstituted benzenoid - Pyridine - Benzenoid - Pyridinium - Heteroaromatic compound - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene 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

Objetivos asociados (humanos)

KIT Tclin Mast/stem cell growth factor receptor Kit (2 Activities)

Discover Target: KIT

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KIT Tclin Stem cell growth factor receptor (10667 Activities)

Discover Target: KIT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 362.500 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 362.223 Da
• Monoisotopic Mass: 362.223 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 27
• Formal Charge: 1
• Complexity: 496.000
• 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