Basic information
- CAS
68516-61-0- Standard SMILES
CC[N+]1=C(/C=C/c2c(-c3ccccc3)n(C)oc2=O)C(C)(C)c2cc(S(=O)(=O)c3ccccc3)ccc21.[I-]- InChIKey
RBOAQJHVDJPEHQ-UHFFFAOYSA-M- Molecular formula
- C30H29IN2O4S
- Average molar mass
- 640.5 g/mol
- Monoisotopic mass
- 640.08928
Names & identifiers
- Preferred name
- Isoxazolium, 4-(2-(1-ethyl-1,3-dihydro-3,3-dimethyl-5-(phenylsulfonyl)-2H-indol-2-ylidene)ethylidene)-4,5-dihydro-2-methyl-5-oxo-3-phenyl-, iodide (1:1)
- IUPAC
- 4-[(E)-2-[5-(benzenesulfonyl)-1-ethyl-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-methyl-3-phenyl-1,2-oxazol-5-one iodide
- English name
- 4-[[1-ethyl-1,3-dihydro-3,3-dimethyl-5-(phenylsulphonyl)-2H-indol-2-ylidene]ethylidene]-4,5-dihydro-2-methyl-5-oxo-3-phenylisoxazolium iodide
- Molecular formula
- C30H29IN2O4S
- Molecular weight
- 640.53173
Names & synonyms
EINECS 271-166-168516-61-0DTXSID10887440Isoxazolium, 4-((1-ethyl-1,3-dihydro-3,3-dimethyl-5-(phenylsulfonyl)-2H-indol-2-ylidene)ethylidene)-4,5-dihydro-2-methyl-5-oxo-3-phenyl-, iodideIsoxazolium, 4-(2-(1-ethyl-1,3-dihydro-3,3-dimethyl-5-(phenylsulfonyl)-2H-indol-2-ylidene)ethylidene)-4,5-dihydro-2-methyl-5-oxo-3-phenyl-, iodide (1:1)Isoxazolium, 4-[2-[1-ethyl-1,3-dihydro-3,3-dimethyl-5-(phenylsulfonyl)-2H-indol-2-ylidene]ethylidene]-4,5-dihydro-2-methyl-5-oxo-3-phenyl-, iodide (1:1)RefChem:150164DTXCID2010267344-((1-Ethyl-1,3-dihydro-3,3-dimethyl-5-(phenylsulphonyl)-2H-indol-2-ylidene)ethylidene)-4,5-dihydro-2-methyl-5-oxo-3-phenylisoxazolium iodide4-{2-[5-(Benzenesulfonyl)-1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]ethylidene}-2-methyl-5-oxo-3-phenyl-4,5-dihydro-1,2-oxazol-2-ium iodide4-[[1-ethyl-1,3-dihydro-3,3-dimethyl-5-(phenylsulphonyl)-2H-indol-2-ylidene]ethylidene]-4,5-dihydro-2-methyl-5-oxo-3-phenylisoxazolium iodide
Properties
Computed structural properties
- Topological polar surface area
- 75.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,090
Physicochemical properties
- EPA Substance Registry System
- 4 · Isoxazolium, 4-[[1-ethyl-1,3-dihydro-3,3-dimethyl-5-(phenylsulfonyl)-2H-indol-2-ylidene]ethylidene]-4,5-dihydro-2-methyl-5-oxo-3-phenyl-, iodide (68516-61-0)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationIsoxazolium, 4-[2-[1-ethyl-1,3-dihydro-3,3-dimethyl-5-(phenylsulfonyl)-2H-indol-2-ylidene]ethylidene]-4,5-dihydro-2-methyl-5-oxo-3-phenyl-, iodide (1:1): INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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