1,2-Dimethyl-3,5-diphenyl-4-[(propan-2-yl)oxy]-2,3-dihydro-1H-pyrazol-1-ium methyl sulfate
Basic information
- CAS
60614-35-9- Standard SMILES
CC(C)OC1=C(c2ccccc2)[NH+](C)N(C)C1c1ccccc1.COS(=O)(=O)[O-]- InChIKey
WYRUERMPGZJCEO-UHFFFAOYSA-N- Molecular formula
- C21H28N2O5S
- Average molar mass
- 420.5 g/mol
- Monoisotopic mass
- 420.17189317
Names & identifiers
- Preferred name
- 1,2-Dimethyl-3,5-diphenyl-4-[(propan-2-yl)oxy]-2,3-dihydro-1H-pyrazol-1-ium methyl sulfate
- IUPAC
- 1,2-dimethyl-3,5-diphenyl-4-propan-2-yloxy-1,3-dihydropyrazol-1-ium;methyl sulfate
Names & synonyms
60614-35-9DTXSID808218561,2-Dimethyl-3,5-diphenyl-4-[(propan-2-yl)oxy]-2,3-dihydro-1H-pyrazol-1-ium methyl sulfate
Database identifiers
- CAS
60614-35-9- PubChem CID
- 71400596
- DTXSID
DTXSID80821856
Properties
Computed structural properties
- Topological polar surface area
- 91.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 510
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Compound notes
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