Bicyclo(5.1.0)octa-2,4-diene-8-carboxylic acid, 2-(4-methylpiperazinyl)ethyl ester, hydrochloride
Basic information
- CAS
37906-96-0- Standard SMILES
C[NH+]1CCN(CCOC(=O)C2C3C=CC=CCC32)CC1.[Cl-]- InChIKey
WAOZHZAITSLGOA-UHFFFAOYSA-N- Molecular formula
- C16H25ClN2O2
- Average molar mass
- 312.83 g/mol
- Monoisotopic mass
- 312.1604557
Names & identifiers
- Preferred name
- Bicyclo(5.1.0)octa-2,4-diene-8-carboxylic acid, 2-(4-methylpiperazinyl)ethyl ester, hydrochloride
- IUPAC
- 2-(4-methylpiperazin-4-ium-1-yl)ethyl bicyclo[5.1.0]octa-2,4-diene-8-carboxylate chloride
Names & synonyms
MP 25Bicyclo(5.1.0)octa-2,4-diene-8-carboxylic acid, 2-(4-methylpiperazinyl)ethyl ester, hydrochloride37906-96-0RefChem:329416
Database identifiers
- CAS
37906-96-0- PubChem CID
- 37861
Properties
Computed structural properties
- Topological polar surface area
- 34 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 411
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Compound notes
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