Basic information
- CAS
68772-21-4- Standard SMILES
CC[n+]1ccc(-c2ccc(NC(=O)c3ccc(Nc4cc[n+](CC)c5ccccc45)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1- InChIKey
OBMTWWPHTJKGTI-UHFFFAOYSA-N- Molecular formula
- C45H44N4O7S2
- Average molar mass
- 817 g/mol
- Monoisotopic mass
- 816.2651421
Names & identifiers
- Preferred name
- Quinolinium, 1-ethyl-4-(p-((p-(1-ethylpyridinium-4-yl)phenyl)carbamoyl)anilino)-, di-p-toluenesulfonate
- IUPAC
- N-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-4-[(1-ethylquinolin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)
Names & synonyms
68772-21-4Quinolinium, 1-ethyl-4-(p-((p-(1-ethylpyridinium-4-yl)phenyl)carbamoyl)anilino)-, di-p-toluenesulfonateDTXSID50218890RefChem:378730DTXCID00141381CHEMBL32307991-Ethyl-4-(4-{[4-(1-ethylpyridin-1-ium-4-yl)phenyl]carbamoyl}anilino)quinolin-1-ium bis(4-methylbenzene-1-sulfonate)
Database identifiers
- CAS
68772-21-4- PubChem CID
- 3052467
- DTXSID
DTXSID50218890- ChEMBL
CHEMBL3230799
Properties
Computed structural properties
- Topological polar surface area
- 180 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 869
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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