(3-Carboxypropyl)trimethylammonium chloride - Moligand™, ≥98% , CAS No.6249-56-5

CAS: 6249-56-5 Cat. No.: B133529 Molecular Weight: 181.66 EC Number: 628-362-0

GRADE & PURITY Moligand™, ≥98%

Synonyms

3-Carboxy-N,N,N-trimethylpropan-1-aminium chloride | y-Butyrobetaine hydrochloride | Gama-Butyrobetaine hydrochloride | (3-Carboxypropyl)trimethylammonium chloride | Deoxycarnitine hydrochloride | SCHEMBL1758660 | A833809 | (3-Carboxypropyl)trimethylammon

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Actinine (γ-Butyrobetaine) chloride is angiopathic substance produced as an intermediary metabolite by gut microbiota that feed on carnitine in dietary red meat.

Specifications

Synonyms

3-Carboxy-N, N, N-trimethylpropan-1-aminium chloride | y-Butyrobetaine hydrochloride | Gama-Butyrobetaine hydrochloride | (3-Carboxypropyl)trimethylammonium chloride | Deoxycarnitine hydrochloride | SCHEMBL1758660 | A833809 | (3-Carboxypropyl)trimethylammon

Specifications & Purity

Moligand™, ≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504753090
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753090
• Canonical Smiles: C[N+](C)(C)CCCC(=O)O.[Cl-]
• IUPAC Name: 3-carboxypropyl(trimethyl)azanium;chloride
• InChIKey: GNRKTORAJTTYIW-UHFFFAOYSA-N
• INCHI: 1S/C7H15NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-6H2,1-3H3;1H
• Isomeric SMILES: C[N+](C)(C)CCCC(=O)O.[Cl-]
• WGK Germany: 3
• RTECS: BP3850000
• Molecular Weight: 181.66
• Reaxy-Rn: 3571970
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3571970&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Straight chain fatty acids
• Alternative Parents: Tetraalkylammonium salts Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Organic chloride salts Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Straight chain fatty acid - Quaternary ammonium salt - Tetraalkylammonium salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Amine - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
• 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: Sensitive to humidity
• Melt Point(°C): 220°C
• Molecular Weight: 181.660 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 181.087 Da
• Monoisotopic Mass: 181.087 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 115.000
• 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