Benzothiazolium, 3-methyl-2-[2-(1-piperidinyl)ethenyl]-, 4-methylbenzenesulfonate (1:1)
Basic information
- CAS
63149-29-1- Standard SMILES
C[n+]1c(C=CN2CCCCC2)sc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1- InChIKey
STJYBOLZACTXAA-UHFFFAOYSA-M- Molecular formula
- C22H26N2O3S2
- Average molar mass
- 430.6 g/mol
- Monoisotopic mass
- 430.13848504
Names & identifiers
- Preferred name
- Benzothiazolium, 3-methyl-2-[2-(1-piperidinyl)ethenyl]-, 4-methylbenzenesulfonate (1:1)
- IUPAC
- 4-methylbenzenesulfonate;3-methyl-2-(2-piperidin-1-ylethenyl)-1,3-benzothiazol-3-ium
Names & synonyms
DTXSID6069741Benzothiazolium, 3-methyl-2-[2-(1-piperidinyl)ethenyl]-, salt with 4-methylbenzenesulfonic acid (1:1)Benzothiazolium, 3-methyl-2-(2-(1-piperidinyl)ethenyl)-, 4-methylbenzenesulfonate (1:1)Benzothiazolium, 3-methyl-2-(2-(1-piperidinyl)ethenyl)-, salt with 4-methylbenzenesulfonic acid (1:1)Benzothiazolium, 3-methyl-2-[2-(1-piperidinyl)ethenyl]-, 4-methylbenzenesulfonate (1:1)RefChem:118660DTXCID404372363149-29-1STJYBOLZACTXAA-UHFFFAOYSA-M3-Methyl-2-[2-(piperidin-1-yl)ethen-1-yl]-1,3-benzothiazol-3-ium 4-methylbenzene-1-sulfonate
Database identifiers
- CAS
63149-29-1- PubChem CID
- 113095
- DTXSID
DTXSID6069741
Properties
Computed structural properties
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 492
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzothiazolium, 3-methyl-2-[2-(1-piperidinyl)ethenyl]-, 4-methylbenzenesulfonate (1:1): ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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