Basic information
- CAS
40494-44-8- Standard SMILES
C[NH+]1CCCCC1COC(=O)Cc1ccc2c(c1)C=CCCC2.[Cl-]- InChIKey
JMCNJJIQJJJMDL-UHFFFAOYSA-N- Molecular formula
- C20H28ClNO2
- Average molar mass
- 349.9 g/mol
- Monoisotopic mass
- 349.1808568
Names & identifiers
- Preferred name
- 5H-Benzocycloheptene-9-acetic acid, 6,7-dihydro-, (1-methyl-2-piperidinyl)methyl ester, hydrochloride
- IUPAC
- (1-methylpiperidin-1-ium-2-yl)methyl 2-(8,9-dihydro-7H-benzo[7]annulen-3-yl)acetate chloride
Names & synonyms
40494-44-85H-Benzocycloheptene-9-acetic acid, 6,7-dihydro-, (1-methyl-2-piperidinyl)methyl ester, hydrochlorideRefChem:305378
Database identifiers
- CAS
40494-44-8- PubChem CID
- 38486
Properties
Computed structural properties
- Topological polar surface area
- 30.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 420
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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