Basic information
- CAS
80186-86-3- Standard SMILES
Br.CC(C)NCC(O)c1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1- InChIKey
XIVDRQWJRAETSE-UHFFFAOYSA-N- Molecular formula
- C25H26BrNO5
- Average molar mass
- 500.4 g/mol
- Monoisotopic mass
- 499.09944
Overview
RN given refers to HBr(+-)-isomer; structure given in first source
Names & identifiers
- Preferred name
- 3-O,4-O-Dibenzoylisoproterenol
- IUPAC
- [2-benzoyloxy-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] benzoate;hydrobromide
- English name
- 3-O,4-O-dibenzoylisoproterenol
- Molecular formula
- C25H26BrNO5
- Molecular weight
- 500.38164
Names & synonyms
3-O,4-O-Dibenzoylisoproterenol80186-86-31,2-Benzenediol, 4-(1-hydroxy-2-((1-methylethyl)amino)ethyl)-, 1,2-dibenzoate, hydrobromide, (+-)-RefChem:95083DTXSID101001084[2-benzoyloxy-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] benzoate;hydrobromide4-{1-Hydroxy-2-[(propan-2-yl)amino]ethyl}-1,2-phenylene dibenzoate--hydrogen bromide (1/1)
Database identifiers
- CAS
80186-86-3- PubChem CID
- 133404
- DTXSID
DTXSID101001084
Properties
Computed structural properties
- Topological polar surface area
- 84.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 568
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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