Basic information
- CAS
70446-32-1- Standard SMILES
CCN1/C(=C/C=C2\CCC(/C=C/c3sc4ccccc4[n+]3CC)=C2c2ccccc2)Sc2ccccc21.[I-]- InChIKey
HKQYMSHXTBOAOL-UHFFFAOYSA-M- Molecular formula
- C33H31IN2S2
- Average molar mass
- 646.7 g/mol
- Monoisotopic mass
- 646.09734
Names & identifiers
- Preferred name
- 3-Ethyl-2-(2-{3-[2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)ethylidene]-2-phenylcyclopent-1-en-1-yl}ethenyl)-1,3-benzothiazol-3-ium iodide
- IUPAC
- (2Z)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole iodide
Names & synonyms
70446-32-1DTXSID10694676AKOS0008141353-Ethyl-2-(2-{3-[2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)ethylidene]-2-phenylcyclopent-1-en-1-yl}ethenyl)-1,3-benzothiazol-3-ium iodide3-Ethyl-2-(2-{3-[2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)ethylidene]-2-phenylcyclopent-1-en-1-yl}ethen-1-yl)-1,3-benzothiazol-3-ium iodide
Database identifiers
- CAS
70446-32-1- PubChem CID
- 12464483
- DTXSID
DTXSID10694676
Properties
Computed structural properties
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 864
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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