4-[[4-[Bis(2-hydroxyethyl)amino]phenyl]diazenyl]-1-[4-(diethoxyphosphoryl)benzyl]pyridinium bromide
Basic information
- Standard SMILES
CCOP(=O)(OCC)c1ccc(C[n+]2ccc(N=Nc3ccc(N(CCO)CCO)cc3)cc2)cc1.[Br-]- InChIKey
CXYOQHCDZOMZBO-UHFFFAOYSA-M- Molecular formula
- C26H34BrN4O5P
- Average molar mass
- 593.4 g/mol
- Monoisotopic mass
- 592.14502
Names & identifiers
- Preferred name
- 4-[[4-[Bis(2-hydroxyethyl)amino]phenyl]diazenyl]-1-[4-(diethoxyphosphoryl)benzyl]pyridinium bromide
- IUPAC
- 2-[4-[[1-[(4-diethoxyphosphorylphenyl)methyl]pyridin-1-ium-4-yl]diazenyl]-N-(2-hydroxyethyl)anilino]ethanol bromide
Names & synonyms
SCHEMBL14718956SCHEMBL14718957CXYOQHCDZOMZBO-UHFFFAOYSA-M4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-1-[4-(diethoxyphosphoryl)benzyl]pyridinium bromide
Database identifiers
- PubChem CID
- 86676996
Properties
Computed structural properties
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 14
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 659
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Related reactions
3 records
Compound notes
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