Basic information
- CAS
50308-90-2- Standard SMILES
C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc([N+](=O)[O-])cc45)cc3)cc2)cc1.[Br-]- InChIKey
KPWHYXWEERLFES-UHFFFAOYSA-O- Molecular formula
- C29H26BrN6O3+
- Average molar mass
- 586.5 g/mol
- Monoisotopic mass
- 585.12498
Names & identifiers
- Preferred name
- Quinolinium, dibromide, monohydrate
- IUPAC
- 4-[(1-methyl-6-nitroquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide bromide
Names & synonyms
50308-90-2Quinolinium, dibromide, monohydrateDTXSID70712729NSC176320NSC-176320DS-0051714-[(1-Methyl-6-nitro-3,4,4a,5,6,7,8,8a-octahydro-2h-quinolin-4-yl)amino]-n-[4-[(1-methylpyridin-4-yl)amino]cyclohexyl]cyclohexane-1-carboxamide4-[(1-methyl-6-nitroquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bromide
Database identifiers
- CAS
50308-90-2- PubChem CID
- 54599343
- DTXSID
DTXSID70712729
Properties
Computed structural properties
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 39
- Formal charge
- 1
- Complexity
- 784
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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