Basic information
- CAS
17578-95-9- Standard SMILES
COc1ccc2c(c1)SC(=CC=CC=Cc1sc3cc(OC)ccc3[n+]1C)N2C.[I-]- InChIKey
AGJFSPHBPTZZBM-UHFFFAOYSA-M- Molecular formula
- C23H23IN2O2S2
- Average molar mass
- 550.5 g/mol
- Monoisotopic mass
- 550.02457
Overview
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Names & identifiers
- Preferred name
- 6-Methoxy-2-[5-(6-methoxy-3-methyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-3-methyl-1,3-benzothiazol-3-ium iodide
- IUPAC
- 6-methoxy-2-[5-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1,3-benzothiazole iodide
Names & synonyms
6-Methoxy-2-[5-(6-methoxy-3-methyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-3-methyl-1,3-benzothiazol-3-ium iodideDTXSID50938703
Database identifiers
- CAS
17578-95-9- PubChem CID
- 28607
- DTXSID
DTXSID50938703
Properties
Computed structural properties
- Topological polar surface area
- 79.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 601
Related reactions
0 records
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Compound notes
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