AC1MIGCQ
3-[4-(2-cyanoethyl)-3-[4-(octadecanoylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Also Known As: EINECS 305-653-8|m-(4-(2-Cyanoethyl)-4,5-dihydro-5-oxo-3-(4-((1-oxooctadecyl)amino)phenyl)-1H-pyrazol-1-yl)benzenesulphonic acid|M-[4-(2-CYANOETHYL)-4,5-DIHYDRO-5-OXO-3-[4-[(1-OXOOCTADECYL)AMINO]PHENYL]-1H-PYRAZOL-1-YL]BENZENESULFONIC ACID|3-[4-(2-cyanoethyl)-3-(4-octadecanamidophenyl)-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonic acid|3-[4-(2-cyanoethyl)-3-[4-(octadecanoylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid|3-[[4-(2-Cyanoethyl)-4,5-dihydro-5-oxo-3-[4-[(1-oxooctadecyl)amino]phenyl]-1H-pyrazol]-1-yl]benzenesulfonic acid|3-{4-(2-Cyanoethyl)-3-[4-(octadecanoylamino)phenyl]-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzene-1-sulfonic acid|EINECS 305-653-8, CID3024410, 94944-75-9, m-(4-(2-Cyanoethyl)-4,5-dihydro-5-oxo-3-(4-((1-oxooctadecyl)amino)phenyl)-1H-pyrazol-1-yl)benzenesulphonic acid|M-[4-(2-cyanoethyl)-4,5-dihydro-5-oxo-3-[4-[(1-oxooctadecyl)amino]phenyl]-1H-pyrazol-1-yl]benzenesulphonic acid
| Molecular Formula | C36H50N4O5S |
|---|---|
| Molecular Weight | 650.3502 g/mol |
| LogP | 8.80418 |
| Topological Polar Surface Area | 139.93 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 22 |
| Exact Mass | 650.3502 |
| Monoisotopic Mass | 650.3502 |
| Heavy Atoms | 46 |
| Complexity | 1433.0356 |
Chemical Identifiers
| CAS Number | 94944-75-9 |
|---|---|
| SMILES | CCCCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)C2=NN(C(=O)C2CCC#N)C3=CC(=CC=C3)S(=O)(=O)O |
Product Overview
AC1MIGCQ (CAS 94944-75-9), with molecular formula C36H50N4O5S and molecular weight 650.3502 g/mol. IUPAC: 3-[4-(2-cyanoethyl)-3-[4-(octadecanoylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid.