Datelliptium , CAS No.81531-57-9

CAS: 81531-57-9 Cat. No.: D667960 Summenformel: C₂₃H₂₈N₃O⁺ Molekulargewicht: 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

Spezifikationen

Synonyme

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

Storage

Room temperature

Produkteigenschaften

ALogP

5.3

Namen und Kennungen

Kanonisches Lächeln

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

Isomere SMILES

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

Molekulargewicht

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
    • Klasse Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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