N-(3-triethylammoniumpropyl)-4-(4-(dibutylamino)styryl)pyridinium dibromide , CAS No.149838-22-2

CAS: 149838-22-2 Cat. No.: T1373392 Molecular Weight: 611.538

Synonyms

FM1-43 | 149838-22-2 | NerveGreen C1 | N-(3-(triethylammonium)propyl)-4-(4-(dibutylamino)styryl)pyridinium | UNII-83IGZ86I9D | 3-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium;dibromide | n-(3-triethylammoniumpropyl)-4

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FM1-43 | 149838-22-2 | NerveGreen C1 | N-(3-(triethylammonium)propyl)-4-(4-(dibutylamino)styryl)pyridinium | UNII-83IGZ86I9D | 3-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium;dibromide | n-(3-triethylammoniumpropyl)-4

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCCCN(CCCC)C1=CC=C(C=C1)C=CC2=CC=[N+](C=C2)CCC[N+](CC)(CC)CC.[Br-].[Br-]
• IUPAC Name: 3-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl-triethylazanium;dibromide
• InChIKey: VZUVCAGXYLMFEC-UHFFFAOYSA-L
• INCHI: 1S/C30H49N3.2BrH/c1-6-11-23-32(24-12-7-2)30-18-16-28(17-19-30)14-15-29-20-25-31(26-21-29)22-13-27-33(8-3,9-4)10-5;;/h14-21,25-26H,6-13,22-24,27H2,1-5H3;2*1H/q+2;;/p-2
• Isomeric SMILES: CCCCN(CCCC)C1=CC=C(C=C1)/C=C/C2=CC=[N+](C=C2)CCC[N+](CC)(CC)CC.[Br-].[Br-]
• Molecular Weight: 611.538

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
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Styrene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Pyridine - Pyridinium - Quaternary ammonium salt - Tetraalkylammonium salt - Heteroaromatic compound - Tertiary amine - Organoheterocyclic compound - Azacycle - Organic salt - Hydrocarbon derivative - Amine - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organic bromide salt - 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: pyridinium salt - quaternary ammonium salt - organic bromide salt - tertiary amine

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: 611.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 16
• Exact Mass: 611.227 Da
• Monoisotopic Mass: 609.229 Da
• Topological Polar Surface Area: 7.100 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 480.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 3

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