N-(3-triethylammoniumpropyl)-4-(4-(4-(diethylamino)phenyl)butadienyl)pyridinium dibromide , CAS No.161433-30-3

CAS: 161433-30-3 Cat. No.: T1373399 Molecular Weight: 581.47 PubChem CID: 11261722

Synonyms

RH 414 | UNII-IT32S296PE | RH-414 | Pyridinium, 4-(4-(4-(diethylamino)phenyl)-1,3-butadien-1-yl)-1-(3-(triethylammonio)propyl)-, bromide (1:2) | UNII-UFU84JR11R | DTXSID80151605 | (E,E)-4-(4-(4-(Diethylamino)phenyl)-1,3-butadienyl)-1-(3-(triethylammonio)p

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

RH 414 | UNII-IT32S296PE | RH-414 | Pyridinium, 4-(4-(4-(diethylamino)phenyl)-1, 3-butadien-1-yl)-1-(3-(triethylammonio)propyl)-, bromide (1:2) | UNII-UFU84JR11R | DTXSID80151605 | (E, E)-4-(4-(4-(Diethylamino)phenyl)-1, 3-butadienyl)-1-(3-(triethylammonio)p

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CCN(CC)C1=CC=C(C=C1)C=CC=CC2=CC=[N+](C=C2)CCC[N+](CC)(CC)CC.[Br-].[Br-]
• IUPAC Name: 3-[4-[(1E,3E)-4-[4-(diethylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]propyl-triethylazanium;dibromide
• InChIKey: CPDHBIMOKOHWDD-UHFFFAOYSA-L
• INCHI: 1S/C28H43N3.2BrH/c1-6-30(7-2)28-18-16-26(17-19-28)14-11-12-15-27-20-23-29(24-21-27)22-13-25-31(8-3,9-4)10-5;;/h11-12,14-21,23-24H,6-10,13,22,25H2,1-5H3;2*1H/q+2;;/p-2
• Isomeric SMILES: CCN(CC)C1=CC=C(C=C1)/C=C/C=C/C2=CC=[N+](C=C2)CCC[N+](CC)(CC)CC.[Br-].[Br-]
• PubChem CID: 11261722
• Molecular Weight: 581.47

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 Organic bromide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Styrene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Pyridine - Pyridinium - Tetraalkylammonium salt - Heteroaromatic compound - Quaternary ammonium salt - Tertiary amine - Azacycle - Organoheterocyclic compound - Organic bromide salt - Amine - Hydrocarbon derivative - 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

Chemical and Physical Properties

• Molecular Weight: 581.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 13
• Exact Mass: 581.18 Da
• Monoisotopic Mass: 579.182 Da
• Topological Polar Surface Area: 7.100 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 494.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 3

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