Basic information
- CAS
20387-34-2- Standard SMILES
CCN1C(=CC(C)=Cc2sc3ccc(C)cc3[n+]2CC)Sc2ccc(C)cc21.Cc1ccc(S(=O)(=O)[O-])cc1- InChIKey
KMHASDUVENHGQB-UHFFFAOYSA-M- Molecular formula
- C31H34N2O3S3
- Average molar mass
- 578.8 g/mol
- Monoisotopic mass
- 578.17315647
Names & identifiers
- Preferred name
- Benzothiazolium, 3-ethyl-2-[3-(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)-2-methyl-1-propen-1-yl]-5-methyl-, 4-methylbenzenesulfonate (1:1)
- IUPAC
- 3-ethyl-2-[3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazole;4-methylbenzenesulfonate
Names & synonyms
20387-34-23,3'-Diethyl-5,5',9'-trimethylthiacarbocyanine tosylateDTXSID10885128Benzothiazolium, 3-ethyl-2-(3-(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)-2-methyl-1-propen-1-yl)-5-methyl-, 4-methylbenzenesulfonate (1:1)Benzothiazolium, 3-ethyl-2-(3-(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)-2-methyl-1-propenyl)-5-methyl-, salt with 4-methylbenzenesulfonic acid (1:1)Benzothiazolium, 3-ethyl-2-[3-(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)-2-methyl-1-propen-1-yl]-5-methyl-, 4-methylbenzenesulfonate (1:1)Benzothiazolium, 3-ethyl-2-[3-(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)-2-methyl-1-propenyl]-5-methyl-, salt with 4-methylbenzenesulfonic acid (1:1)RefChem:118640DTXCID901024527KMHASDUVENHGQB-UHFFFAOYSA-M3-Ethyl-2-[3-(3-ethyl-5-methyl-1,3-benzothiazol-2(3H)-ylidene)-2-methylprop-1-en-1-yl]-5-methyl-1,3-benzothiazol-3-ium 4-methylbenzene-1-sulfonate
Database identifiers
- CAS
20387-34-2- PubChem CID
- 89329
- DTXSID
DTXSID10885128
Properties
Computed structural properties
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 758
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzothiazolium, 3-ethyl-2-[3-(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)-2-methyl-1-propen-1-yl]-5-methyl-, 4-methylbenzenesulfonate (1:1): INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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