Basic information
- CAS
18188-86-8- Standard SMILES
O=C(CC[NH2+]c1cccccc1=O)OCC[NH+]1CCCCC1.[Cl-].[Cl-]- InChIKey
LFGQBPSJKIEDBO-UHFFFAOYSA-N- Molecular formula
- C17H26Cl2N2O3
- Average molar mass
- 377.3 g/mol
- Monoisotopic mass
- 376.1320481
Names & identifiers
- Preferred name
- 2-(Piperidin-1-yl)ethyl N-(7-oxocyclohepta-1,3,5-trien-1-yl)-beta-alaninate--hydrogen chloride (1/2)
- IUPAC
- (7-oxocyclohepta-1,3,5-trien-1-yl)-[3-oxo-3-(2-piperidin-1-ium-1-ylethoxy)propyl]azanium dichloride
Names & synonyms
18188-86-8DTXSID109394982-(Piperidin-1-yl)ethyl N-(7-oxocyclohepta-1,3,5-trien-1-yl)-beta-alaninate--hydrogen chloride (1/2)RefChem:1062018DTXCID301367993beta-Alanine, N-(7-oxo-1,3,5-cycloheptatrien-1-yl)-, 2-piperidinoethyl ester, dihydrochlorideN-(7-Oxo-1,3,5-cycloheptatrien-1-yl)-beta-alanine 2-piperidinoethyl ester dihydrochloride
Database identifiers
- CAS
18188-86-8- PubChem CID
- 28945
Properties
Computed structural properties
- Topological polar surface area
- 64.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 474
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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