Basic information
- CAS
111076-91-6- Standard SMILES
CCCCCCCCCCCC(=O)OCN1C=N[NH+](C(C)(C)C(=O)c2ccccc2)C1.[Cl-]- InChIKey
WHIVXRANFRIOBM-UHFFFAOYSA-N- Molecular formula
- C25H40ClN3O3
- Average molar mass
- 466.1 g/mol
- Monoisotopic mass
- 465.2758198
Names & identifiers
- Preferred name
- 1H-1,2,4-Triazolium, 1-(1,1-dimethyl-2-oxo-2-phenylethyl)-4-(((1-oxododecyl)oxy)methyl)-, chloride
- IUPAC
- [1-(2-methyl-1-oxo-1-phenylpropan-2-yl)-1,5-dihydro-1,2,4-triazol-1-ium-4-yl]methyl dodecanoate chloride
Names & synonyms
NKI 42002111076-91-61H-1,2,4-Triazolium, 1-(1,1-dimethyl-2-oxo-2-phenylethyl)-4-(((1-oxododecyl)oxy)methyl)-, chloride
Database identifiers
- CAS
111076-91-6- PubChem CID
- 183162
Properties
Computed structural properties
- Topological polar surface area
- 63.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 16
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 570
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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