RefChem:377148
1-N,4-N-bis[3-methoxy-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
Also Known As: Pyridinium, 3,3'-(terephthaloylbis(imino(2-methoxy-p-phenylene)carbonylimino))bis(1-methyl-, di-p-toluenesulfonate|3,3'-{benzene-1,4-diylbis[carbonylimino(2-methoxybenzene-4,1-diyl)carbonylimino]}bis(1-methylpyridinium) bis(4-methylbenzenesulfonate)|1-N,4-N-bis[3-methoxy-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate|3,3'-{1,4-Phenylenebis[carbonylazanediyl(2-methoxy-4,1-phenylene)carbonylazanediyl]}bis(1-methylpyridin-1-ium) bis(4-methylbenzene-1-sulfonate)
| Molecular Formula | C50H48N6O12S2 |
|---|---|
| Molecular Weight | 988.27716 g/mol |
| LogP | 6.16024 |
| Topological Polar Surface Area | 274.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 10 |
| Exact Mass | 988.27716 |
| Monoisotopic Mass | 988.27716 |
| Heavy Atoms | 70 |
| Complexity | 1210.0 |
Chemical Identifiers
| CAS Number | 21863-91-2 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC(=C1)NC(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)C(=O)NC5=C[N+](=CC=C5)C)OC)OC |
| InChIKey | KVIFFZQKJAJOQB-UHFFFAOYSA-N |
Product Overview
RefChem:377148 (CAS 21863-91-2), with molecular formula C50H48N6O12S2 and molecular weight 988.27716 g/mol. IUPAC: 1-N,4-N-bis[3-methoxy-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate).