2-[5-(3,6-Dimethyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium iodide
Basic information
- CAS
14795-75-6- Standard SMILES
Cc1ccc2c(c1)SC(=CC=CC=Cc1sc3cc(C)ccc3[n+]1C)N2C.[I-]- InChIKey
YRAPDILEIKZVDP-UHFFFAOYSA-M- Molecular formula
- C23H23IN2S2
- Average molar mass
- 518.5 g/mol
- Monoisotopic mass
- 518.03474
Overview
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Names & identifiers
- Preferred name
- 2-[5-(3,6-Dimethyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium iodide
- IUPAC
- 2-[5-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3,6-dimethyl-1,3-benzothiazole iodide
Names & synonyms
2-[5-(3,6-Dimethyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium iodideDTXSID50933258
Database identifiers
- CAS
14795-75-6- PubChem CID
- 26911
- DTXSID
DTXSID50933258
Properties
Computed structural properties
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 563
Related reactions
0 records
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Compound notes
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