Basic information
- CAS
72050-77-2- Standard SMILES
C[NH+]1CCN(CCCOC(=O)CC2C=CC=CC=C2)CC1.[Cl-]- InChIKey
MGRUNNGBZNIOKF-UHFFFAOYSA-N- Molecular formula
- C17H27ClN2O2
- Average molar mass
- 326.9 g/mol
- Monoisotopic mass
- 326.1761058
Names & identifiers
- Preferred name
- 2,4,6-Cycloheptatriene-1-acetic acid, 3-(4-methylpiperazin-1-yl)propyl ester, hydrochloride
- IUPAC
- 3-(4-methylpiperazin-4-ium-1-yl)propyl 2-cyclohepta-2,4,6-trien-1-ylacetate chloride
Names & synonyms
2,4,6-Cycloheptatriene-1-acetic acid, 3-(4-methylpiperazin-1-yl)propyl ester, hydrochloride72050-77-2RefChem:1059614MP 47
Database identifiers
- CAS
72050-77-2- PubChem CID
- 51537
Properties
Computed structural properties
- Topological polar surface area
- 34 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 391
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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