Basic information
- CAS
53213-95-9- Standard SMILES
CCCCN1/C(=C/C=C/C=C/c2sc3ccccc3[n+]2CCCC)Sc2ccccc21.[I-]- InChIKey
FZQDCNSJSUBFFD-UHFFFAOYSA-M- Molecular formula
- C27H31IN2S2
- Average molar mass
- 574.6 g/mol
- Monoisotopic mass
- 574.09734
Overview
RN refers to iodide; structure given in first source
Names & identifiers
- Preferred name
- 3,3'-Dibutyl-2,2'-dithiacarbocyanine
- IUPAC
- (2Z)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole iodide
Names & synonyms
Dis-C4(5) iodideDis C4-(5)3,3'-Dibutyl-2,2'-dithiacarbocyanine53213-95-9DiS-C4(5)RefChem:90672Benzothiazolium, 3-butyl-2-(5-(3-butyl-2(3H)-benzothiazolylidene)-1,3-pentadienyl)-, iodide(2Z)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole;iodide
Database identifiers
- CAS
53213-95-9- PubChem CID
- 6449802
Properties
Computed structural properties
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 591
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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