1-(5-Carboxypentyl)-2,3,3-trimethyl-3H-indol-1-ium bromide - ≥95% , CAS No.171429-43-9

CAS: 171429-43-9 Cat. No.: C587640 Molecular Weight: 354.28

GRADE & PURITY ≥95%

Synonyms

AKOS024275531 | 1-(5-carboxypentyl)-2,3,3-trimethylindolium bromide | A50857 | YSZC1835 | 1-(5-Carboxypentyl)-2,3,3-trimethyl-3H-indol-1-iumbromide | 1-(5-carboxypentyl)-2,3,3-trimethyl-3h-indolium bromide | 1-(5-carboxypentyl)-2,3,3-trimethylindoleninium

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS024275531 | 1-(5-carboxypentyl)-2, 3, 3-trimethylindolium bromide | A50857 | YSZC1835 | 1-(5-Carboxypentyl)-2, 3, 3-trimethyl-3H-indol-1-iumbromide | 1-(5-carboxypentyl)-2, 3, 3-trimethyl-3h-indolium bromide | 1-(5-carboxypentyl)-2, 3, 3-trimethylindoleninium

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504767874
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767874
• Canonical Smiles: CC1=[N+](C2=CC=CC=C2C1(C)C)CCCCCC(=O)O.[Br-]
• IUPAC Name: 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid;bromide
• InChIKey: YUUDHAOMIPLRQU-UHFFFAOYSA-N
• INCHI: 1S/C17H23NO2.BrH/c1-13-17(2,3)14-9-6-7-10-15(14)18(13)12-8-4-5-11-16(19)20;/h6-7,9-10H,4-5,8,11-12H2,1-3H3;1H
• Isomeric SMILES: CC1=[N+](C2=CC=CC=C2C1(C)C)CCCCCC(=O)O.[Br-]
• Molecular Weight: 354.28
• Reaxy-Rn: 10620598
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10620598&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Medium-chain fatty acids Heterocyclic fatty acids Benzenoids Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Medium-chain fatty acid - Heterocyclic fatty acid - Benzenoid - Fatty acid - Fatty acyl - Carboxylic acid derivative - Azacycle - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic salt - Organic bromide salt - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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

• Sensitivity: Moisture sensitive
• Molecular Weight: 354.300 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 353.099 Da
• Monoisotopic Mass: 353.099 Da
• Topological Polar Surface Area: 40.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 398.000
• 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: 2

XLogP3