N,N,N-trimethyl-3-oxo-1-Butanaminium iodide - CAS 31034-98-7
Catalog: |
BB075788 |
Product Name: |
N,N,N-trimethyl-3-oxo-1-Butanaminium iodide |
CAS: |
31034-98-7 |
Synonyms: |
N,N,N-trimethyl-3-oxo-1-Butanaminium iodide (9CI); trimethyl(3-oxobutyl)-Ammonium iodide (8CI); Trimethyl(3-oxobutyl)ammonium iodide (6CI); 1-Dimethylaminobutan-3-one methyl iodide; NSC 638636 |
IUPAC Name: | trimethyl(3-oxobutyl)azaniumiodide |
Description: | N,N,N-trimethyl-3-oxo-1-Butanaminium iodide is a quaternary β-aminoketone with antimicrobial properties. Also a useful building block, N,N,N-trimethyl-3-oxo-1-Butanaminium iodide has been used in the Robinson annelation for the synthetic preparation of (±)-taxodione. |
Molecular Weight: | 257.11 |
Molecular Formula: | C7H16INO |
Canonical SMILES: | CC(=O)CC[N+](C)(C)C.[I-] |
InChI: | InChI=1S/C7H16NO.HI/c1-7(9)5-6-8(2,3)4/h5-6H2,1-4H31H/q+1/p-1 |
InChI Key: | GUIWMJZVPUIZPM-UHFFFAOYSA-M |
References: | Schoenenberger, H.; et al. Pharmazie, 25, 617 (1970); Banerjee, A. K.; et al. Synth. Commun., 13, 281 (1983).. |
Complexity: | 102 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 257.02766 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 257.02766 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 17.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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