Basic information
- CAS
3968-15-8- Standard SMILES
CCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2ccc(OCC)c(S(=O)(=O)O)c2)C(=O)C1- InChIKey
HFDAKMRRPSYKME-UHFFFAOYSA-N- Molecular formula
- C29H47N3O6S
- Average molar mass
- 565.8 g/mol
- Monoisotopic mass
- 565.3185574
Names & identifiers
- Preferred name
- 2-Ethoxy-5-(5-oxo-3-stearamido-2-pyrazolin-1-yl)benzenesulphonic acid
- IUPAC
- 2-ethoxy-5-[3-(octadecanoylamino)-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
- English name
- 2-ethoxy-5-(5-oxo-3-stearamido-2-pyrazolin-1-yl)benzenesulphonic acid
- Molecular formula
- C29H47N3O6S
- Molecular weight
- 565.76498
Names & synonyms
3968-15-82-Ethoxy-5-(5-oxo-3-stearamido-2-pyrazolin-1-yl)benzenesulphonic acid2-Ethoxy-5-(5-oxo-3-stearamido-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acidEINECS 223-586-1DTXSID20192774HFDAKMRRPSYKME-UHFFFAOYSA-N2-ethoxy-5-(3-octadecanamido-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acidNS000306462-Ethoxy-5-[5-oxo-3-(stearoylamino)-2-pyrazolin-1-yl]benzenesulfonic acid
Database identifiers
- CAS
3968-15-8- PubChem CID
- 77587
- DTXSID
DTXSID20192774- EC Number
- 223-586-1
- Nikkaji
- J217.799D
Properties
Computed structural properties
- XLogP
- 8
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 21
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 858
Chemistry & industry
Suppliers3 total
陕西科贝莱药物研发有限公司13119135307 13119135307 · [email protected]
河南伊诺凯新材料有限公司18836288690 18836288690 · [email protected]
康迈迪森（北京）医药科技有限公司1851900025 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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