N-(3-trimethylammoniumpropyl)-4-(6-(4-(diethylamino)phenyl)hexatrienyl)pyridinium dibromide , CAS No.872979-87-8

CAS: 872979-87-8 Cat. No.: T1373409 Molecular Weight: 565.427 PubChem CID: 53426329

Synonyms

N-(3-trimethylammoniumpropyl)-4-(6-(4-(diethylamino)phenyl)hexatrienyl)pyridinium bromide | fm 5-95 | n-(3-trimethylammoniumpropyl)-4-(6-(4-(diethylamino)phenyl)hexatrienyl)pyridinium | CID 53426329 | DTXSID701007478 | 4-{6-[4-(Diethylamino)phenyl]hexa-1,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

N-(3-trimethylammoniumpropyl)-4-(6-(4-(diethylamino)phenyl)hexatrienyl)pyridinium bromide | fm 5-95 | n-(3-trimethylammoniumpropyl)-4-(6-(4-(diethylamino)phenyl)hexatrienyl)pyridinium | CID 53426329 | DTXSID701007478 | 4-{6-[4-(Diethylamino)phenyl]hexa-1,

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCN(CC)C1=CC=C(C=C1)C=CC=CC=CC2=CC=[N+](C=C2)CCC[N+](C)(C)C.[Br-].[Br-]
• IUPAC Name: 3-[4-[6-[4-(diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-trimethylazanium;dibromide
• InChIKey: AZJASRWHFPDMHB-UHFFFAOYSA-L
• INCHI: 1S/C27H39N3.2BrH/c1-6-29(7-2)27-17-15-25(16-18-27)13-10-8-9-11-14-26-19-22-28(23-20-26)21-12-24-30(3,4)5;;/h8-11,13-20,22-23H,6-7,12,21,24H2,1-5H3;2*1H/q+2;;/p-2
• Isomeric SMILES: CCN(CC)C1=CC=C(C=C1)C=CC=CC=CC2=CC=[N+](C=C2)CCC[N+](C)(C)C.[Br-].[Br-]
• PubChem CID: 53426329
• Molecular Weight: 565.427

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Pyridinium derivatives Tetraalkylammonium salts Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organic bromide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Styrene - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Pyridine - Pyridinium - Tetraalkylammonium salt - Quaternary ammonium salt - Heteroaromatic compound - Tertiary amine - Azacycle - Organoheterocyclic compound - Organic bromide salt - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organic salt - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• 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