3-Ethyl-2-(3-(3-ethyl-5-methyl-2(3H)-benzoxazolylidene)-1-propenyl)-5-methylbenzoxazolium iodide
Basic information
- CAS
52078-67-8- Standard SMILES
CCN1/C(=C/C=C/c2oc3ccc(C)cc3[n+]2CC)Oc2ccc(C)cc21.[I-]- InChIKey
PMQWFCXCLUHCMO-UHFFFAOYSA-M- Molecular formula
- C23H25IN2O2
- Average molar mass
- 488.4 g/mol
- Monoisotopic mass
- 488.09608
Names & identifiers
- Preferred name
- 3-Ethyl-2-(3-(3-ethyl-5-methyl-2(3H)-benzoxazolylidene)-1-propenyl)-5-methylbenzoxazolium iodide
- IUPAC
- (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-methyl-1,3-benzoxazole iodide
- English name
- (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-benzooxazol-2-yl)prop-2-enylid ene]-5-methyl-benzooxazole iodide
- Molecular formula
- C23H25N2O2.I
- Molecular weight
- 488.36
Names & synonyms
52078-67-83-Ethyl-2-(3-(3-ethyl-5-methyl-2(3H)-benzoxazolylidene)-1-propenyl)-5-methylbenzoxazolium iodideDTXSID109664413-Ethyl-2-[3-(3-ethyl-5-methyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-5-methyl-3H-1,3-benzoxazol-1-ium iodideBenzoxazolium, 3-ethyl-2-(3-(3-ethyl-5-methyl-2(3H)-benzoxazolylidene)-1-propenyl)-5-methyl-, iodide(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-benzooxazol-2-yl)prop-2-enylid ene]-5-methyl-benzooxazole iodideBenzoxazolium, 3-ethyl-2-[3-(3-ethyl-5-methyl-2(3H)-benzoxazolylidene)-1-propen-1-yl]-5-methyl-, iodide (1:1)
Database identifiers
- CAS
52078-67-8- PubChem CID
- 5488058
- DTXSID
DTXSID10966441
Properties
Computed structural properties
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 526
Physicochemical properties
- Melting point
- 278 · 278-280 °C(Solv: ethanol (64-17-5))
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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