Basic information
- CAS
106095-27-6- Standard SMILES
C=C(Oc1ccc(OCC(O)C[NH2+]C(C)(C)C)cc1)C(C)=O.[Br-]- InChIKey
AOOFTCZBYGSNOW-UHFFFAOYSA-N- Molecular formula
- C17H26BrNO4
- Average molar mass
- 388.3 g/mol
- Monoisotopic mass
- 387.10452
Names & identifiers
- Preferred name
- 3-Buten-2-one, 3-(4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenoxy)-, hydrobromide, (Z)-
- IUPAC
- tert-butyl-[2-hydroxy-3-[4-(3-oxobut-1-en-2-yloxy)phenoxy]propyl]azanium bromide
Names & synonyms
106095-27-6(Z)-3-(4-(3-((1,1-Dimethylethyl)amino)-2-hydroxypropoxy)phenoxy)-3-buten-2-one hydrobromide3-Buten-2-one, 3-(4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenoxy)-, hydrobromide, (Z)-RefChem:277852tert-butyl-[2-hydroxy-3-[4-(3-oxobut-1-en-2-yloxy)phenoxy]propyl]azanium;bromide
Database identifiers
- CAS
106095-27-6- PubChem CID
- 60112
Properties
Computed structural properties
- Topological polar surface area
- 72.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 367
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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