Oxapropanium Iodide , CAS No.541-66-2

CAS: 541-66-2 Cat. No.: O356681 Formula: C₇H₁₆INO₂ Molecular Weight: 273.11 PubChem CID: 10939

Synonyms

(1,3-Dioxolan-4-yl)-N,N,N-trimethylmethanaminium iodide | (1,3-Dioxolan-4-ylmethyl)trimethylammonium iodide | Oxapropanii iodidum | Vasodilatateur 2249F | Oxapropanii iodidum [INN-Latin] | 1,3-Dioxolane-4-methanaminium, N,N,N-trimethyl-, iodide, (-)- | Ox

Storage

Room temperature

Shipped In

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Specifications

Synonyms

(1,3-Dioxolan-4-yl)-N,N,N-trimethylmethanaminium iodide | (1,3-Dioxolan-4-ylmethyl)trimethylammonium iodide | Oxapropanii iodidum | Vasodilatateur 2249F | Oxapropanii iodidum [INN-Latin] | 1,3-Dioxolane-4-methanaminium, N,N,N-trimethyl-, iodide, (-)- | Ox

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C[N+](C)(C)CC1COCO1.[I-]
• IUPAC Name: 1,3-dioxolan-4-ylmethyl(trimethyl)azanium;iodide
• InChIKey: HQWAEQCLIWVOMF-UHFFFAOYSA-M
• INCHI: 1S/C7H16NO2.HI/c1-8(2,3)4-7-5-9-6-10-7;/h7H,4-6H2,1-3H3;1H/q+1;/p-1
• Isomeric SMILES: C[N+](C)(C)CC1COCO1.[I-]
• PubChem CID: 10939
• Molecular Weight: 273.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dioxolanes
      • Subclass 1,3-dioxolanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dioxolanes
• Subclass: 1,3-dioxolanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dioxolanes
• Alternative Parents: Tetraalkylammonium salts Oxacyclic compounds Acetals Organopnictogen compounds Organic iodide salts Hydrocarbon derivatives Amines
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Tetraalkylammonium salt - Quaternary ammonium salt - Meta-dioxolane - Oxacycle - Acetal - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic iodide salt - Organic salt - Organooxygen compound - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.
• 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: 273.110 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 273.023 Da
• Monoisotopic Mass: 273.023 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 109.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

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This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 541-66-2, the molecular formula is C7H16INO2, and the molecular weight is 273.11 g/mol. InChIKey HQWAEQCLIWVOMF-UHFFFAOYSA-M.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.