Basic information
- CAS
14120-78-6- Standard SMILES
CCOC(=O)C1(c2ccccc2)CC[NH+](CCC2c3ccccc3CCc3ccccc32)CC1.[Cl-]- InChIKey
XFTRVYGFZLNZEZ-UHFFFAOYSA-N- Molecular formula
- C31H36ClNO2
- Average molar mass
- 490.1 g/mol
- Monoisotopic mass
- 489.2434571
Names & identifiers
- Preferred name
- Isonipecotic acid, 1-(2-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-yl)ethyl)-4-phenyl-, ethyl ester, hydrochloride
- IUPAC
- ethyl 4-phenyl-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethyl]piperidin-1-ium-4-carboxylate chloride
Names & synonyms
14120-78-6Isonipecotic acid, 1-(2-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-yl)ethyl)-4-phenyl-, ethyl ester, hydrochlorideRefChem:349720
Database identifiers
- CAS
14120-78-6- PubChem CID
- 26467
Properties
Computed structural properties
- Topological polar surface area
- 30.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 624
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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