Basic information
- Standard SMILES
COc1ccc(/C(C#N)=C/c2ccc(N3CCC(OC(=O)CN(C)C)CC3)s2)cc1OC.Cc1ccc(S(=O)(=O)O)cc1- InChIKey
CBKATYOPPZVMCC-PUBYZPQMSA-N- Molecular formula
- C31H37N3O7S2
- Average molar mass
- 627.8 g/mol
Names & identifiers
- Preferred name
- 1-[5-[(Z)-2-cyano-2-(3,4-dimethoxy-phenyl)-vinyl]-thiophen-2-yl]-piperidin-4-yl dimethylamino-acetate p-toluenesulfonate
- IUPAC
- [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(dimethylamino)acetate;4-methylbenzenesulfonic acid
Names & synonyms
SCHEMBL1959928CBKATYOPPZVMCC-PUBYZPQMSA-N1-[5-[(Z)-2-cyano-2-(3,4-dimethoxy-phenyl)-vinyl]-thiophen-2-yl]-piperidin-4-yl dimethylamino-acetate p-toluenesulfonate
Database identifiers
- PubChem CID
- 11965660
Properties
Computed structural properties
- Topological polar surface area
- 166 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 10
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 905
Related reactions
2 records
Compound notes
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