Basic information
- CAS
79080-83-4- Standard SMILES
C[n+]1c(-c2cccc(OCCOCCOc3cccc(-c4c5cc(N)ccc5c5ccc(N)cc5[n+]4C)c3)c2)c2cc(N)ccc2c2ccc(N)cc21.[Br-].[Br-]- InChIKey
KVOAADWZAVKOLX-UHFFFAOYSA-N- Molecular formula
- C44H42Br2N6O3
- Average molar mass
- 862.6 g/mol
- Monoisotopic mass
- 860.16851
Names & identifiers
- Preferred name
- 6-[3-[2-[2-[3-(3,8-Diamino-5-methylphenanthridin-5-ium-6-yl)phenoxy]ethoxy]ethoxy]phenyl]-5-methylphenanthridin-5-ium-3,8-diamine dibromide
- IUPAC
- 6-[3-[2-[2-[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenoxy]ethoxy]ethoxy]phenyl]-5-methylphenanthridin-5-ium-3,8-diamine dibromide
Names & synonyms
79080-83-4NSC 319091CHEMBL26701Phenanthridinium, 6,6'-(oxybis(2,1-ethanediyloxy-3,1-phenylene)bis(3,8-diamino-5-methyl-, dibromide
Database identifiers
- CAS
79080-83-4- PubChem CID
- 73535
- ChEMBL
CHEMBL26701
Properties
Computed structural properties
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 10
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,080
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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