Benzothiazolium, 3-ethyl-2-[3-[2-[(3-ethyl-2(3H)-benzothiazolylidene)methyl]-4H-1-benzopyran-4-ylidene]-1-propen-1-yl]-, iodide (1:1)
Basic information
- CAS
54849-70-6- Standard SMILES
CCN1/C(=C/C2=C\C(=C\C=C\c3sc4ccccc4[n+]3CC)c3ccccc3O2)Sc2ccccc21.[I-]- InChIKey
BZQQTOFURIQLHB-UHFFFAOYSA-M- Molecular formula
- C31H27IN2OS2
- Average molar mass
- 634.6 g/mol
- Monoisotopic mass
- 634.06095
Names & identifiers
- Preferred name
- Benzothiazolium, 3-ethyl-2-[3-[2-[(3-ethyl-2(3H)-benzothiazolylidene)methyl]-4H-1-benzopyran-4-ylidene]-1-propen-1-yl]-, iodide (1:1)
- IUPAC
- (2Z)-3-ethyl-2-[[(4Z)-4-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole iodide
Names & synonyms
54849-70-6Benzothiazolium, 3-ethyl-2-(3-(2-((3-ethyl-2(3H)-benzothiazolylidene)methyl)-4H-1-benzopyran-4-ylidene)-1-propenyl)-, iodideBenzothiazolium, 3-ethyl-2-(3-(2-((3-ethyl-2(3H)-benzothiazolylidene)methyl)-4H-1-benzopyran-4-ylidene)-1-propen-1-yl)-, iodide (1:1)DTXSID90886118Benzothiazolium, 3-ethyl-2-[3-[2-[(3-ethyl-2(3H)-benzothiazolylidene)methyl]-4H-1-benzopyran-4-ylidene]-1-propen-1-yl]-, iodide (1:1)RefChem:118637DTXCID301025460
Database identifiers
- CAS
54849-70-6- PubChem CID
- 6453085
Properties
Computed structural properties
- Topological polar surface area
- 69.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 910
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzothiazolium, 3-ethyl-2-[3-[2-[(3-ethyl-2(3H)-benzothiazolylidene)methyl]-4H-1-benzopyran-4-ylidene]-1-propen-1-yl]-, iodide (1:1): INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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