1-Piperazinepropanamide, 4-ethyl-N-(1,2,3,4,4a,9b-hexahydro-8,9b-dimethyl-3-oxo-4-dibenzofuranyl)-, dihydrochloride, (4-alpha,4a-beta,9b-beta)-

HCID 3045116

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Basic information

CAS: 58323-11-8
Standard SMILES: CC[N+]1([C@@H]2C(=O)CC[C@]3(C)c4cc(C)ccc4O[C@H]23)CCN(CCC(N)=O)CC1.Cl.Cl
InChIKey: MKWSCPSUXSLTJI-CNDWRKPYSA-O
Molecular formula: C23H36Cl2N3O3+
Average molar mass: 473.5 g/mol
Monoisotopic mass: 472.2133724

Names & identifiers

Preferred name: 1-Piperazinepropanamide, 4-ethyl-N-(1,2,3,4,4a,9b-hexahydro-8,9b-dimethyl-3-oxo-4-dibenzofuranyl)-, dihydrochloride, (4-alpha,4a-beta,9b-beta)-
IUPAC: 3-[4-[(4S,4aS,9bR)-8,9b-dimethyl-3-oxo-1,2,4,4a-tetrahydrodibenzofuran-4-yl]-4-ethylpiperazin-4-ium-1-yl]propanamide;dihydrochloride

Names & synonyms

1-Piperazinepropanamide, 4-ethyl-N-(1,2,3,4,4a,9b-hexahydro-8,9b-dimethyl-3-oxo-4-dibenzofuranyl)-, dihydrochloride, (4-alpha,4a-beta,9b-beta)-58323-11-8

Database identifiers

CAS: 58323-11-8
PubChem CID: 3045116

Properties

Computed structural properties

Topological polar surface area: 72.6 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 31
Formal charge: 1
Complexity: 645

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