Ethyl 4-[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]piperazine-1-carboxylate perchlorate
Basic information
- CAS
36755-19-8- Standard SMILES
CCOC(=O)N1CCN(C2=CC(=CC=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)CC1.[O-][Cl+3]([O-])([O-])[O-]- InChIKey
VBCUGCNEFSBBMY-UHFFFAOYSA-M- Molecular formula
- C27H36ClN3O6S
- Average molar mass
- 566.1 g/mol
- Monoisotopic mass
- 565.2013347
Overview
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Names & identifiers
- Preferred name
- Ethyl 4-[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]piperazine-1-carboxylate perchlorate
- IUPAC
- ethyl 4-[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]piperazine-1-carboxylate perchlorate
Names & synonyms
VBCUGCNEFSBBMY-UHFFFAOYSA-MNS00059005
Database identifiers
- CAS
36755-19-8- PubChem CID
- 169804
- DTXSID
DTXSID3067996
Properties
Computed structural properties
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 878
Related reactions
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Compound notes
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