Basic information
- CAS
68771-56-2- Standard SMILES
CCCC[n+]1cccc(C(=O)Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc5c(ccc[n+]5CCCC)c4)cc3)cc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1- InChIKey
OPBBZXKIFSKFNC-UHFFFAOYSA-N- Molecular formula
- C51H53N5O9S2
- Average molar mass
- 944.1 g/mol
- Monoisotopic mass
- 943.32847063
Names & identifiers
- Preferred name
- Quinolinium, 1-butyl-6-((p-(p-((1-butylpyridinium-3-yl)formamido)phenyl)carbamoyl)benzamido)-, di-p-toluenesulfonate
- IUPAC
- 1-N-[4-[(1-butylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-butylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
Names & synonyms
68771-56-2Quinolinium, 1-butyl-6-((p-(p-((1-butylpyridinium-3-yl)formamido)phenyl)carbamoyl)benzamido)-, di-p-toluenesulfonateDTXSID90218879RefChem:378723DTXCID90141370CHEMBL32306191-Butyl-6-(4-{[4-(1-butylpyridin-1-ium-3-carboxamido)phenyl]carbamoyl}benzamido)quinolin-1-ium bis(4-methylbenzene-1-sulfonate)
Database identifiers
- CAS
68771-56-2- PubChem CID
- 3052425
- DTXSID
DTXSID90218879- ChEMBL
CHEMBL3230619
Properties
Computed structural properties
- Topological polar surface area
- 226 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 12
- Heavy atoms
- 67
- Formal charge
- 0
- Complexity
- 1,140
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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