Basic information
- CAS
20719-23-7- Standard SMILES
CC[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(C(=O)Nc4ccc(Nc5cc[n+](CC)cc5)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1- InChIKey
BYYIAWSMMDXFPL-LEEZJRHMSA-N- Molecular formula
- C50H50N6O8S2
- Average molar mass
- 927.1 g/mol
- Monoisotopic mass
- 926.31315492
Names & identifiers
- Preferred name
- Pyridinium, 1-ethyl-4-(p-(p-((p-((1-ethylpyridinium-4-yl)amino)phenyl)carbamoyl)cinnamamido)anilino)-, di-p-toluenesulfonate
- IUPAC
- 4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate)
Names & synonyms
20719-23-7Pyridinium, 1-ethyl-4-(p-(p-((p-((1-ethylpyridinium-4-yl)amino)phenyl)carbamoyl)cinnamamido)anilino)-, di-p-toluenesulfonateRefChem:1097367CHEMBL3230711
Database identifiers
- CAS
20719-23-7- PubChem CID
- 6445075
- ChEMBL
CHEMBL3230711
Properties
Computed structural properties
- Topological polar surface area
- 221 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 11
- Heavy atoms
- 66
- Formal charge
- 0
- Complexity
- 1,080
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…