6-Hydroxy-4-methyl-5-({2-[(nonyloxy)carbonyl]phenyl}diazenyl)-3-(pyridin-1-ium-1-yl)pyridin-2-olate--water (1/2)
Basic information
- CAS
93919-15-4- Standard SMILES
CCCCCCCCCOC(=O)c1ccccc1N=Nc1c([O-])[nH]c(=O)c(-[n+]2ccccc2)c1C.O.O- InChIKey
VDOJOKVKMJCHEB-UHFFFAOYSA-N- Molecular formula
- C27H36N4O6
- Average molar mass
- 512.6 g/mol
- Monoisotopic mass
- 512.26348488
Names & identifiers
- Preferred name
- 6-Hydroxy-4-methyl-5-({2-[(nonyloxy)carbonyl]phenyl}diazenyl)-3-(pyridin-1-ium-1-yl)pyridin-2-olate--water (1/2)
- IUPAC
- 4-methyl-3-[(2-nonoxycarbonylphenyl)diazenyl]-6-oxo-5-pyridin-1-ium-1-yl-1H-pyridin-2-olate;dihydrate
Names & synonyms
93919-15-4DTXSID50917134VDOJOKVKMJCHEB-UHFFFAOYSA-N6-Hydroxy-4-methyl-5-({2-[(nonyloxy)carbonyl]phenyl}diazenyl)-3-(pyridin-1-ium-1-yl)pyridin-2-olate--water (1/2)
Database identifiers
- CAS
93919-15-4- PubChem CID
- 138397367
- DTXSID
DTXSID50917134- EC Number
- 299-999-6
Properties
Computed structural properties
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 13
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 814
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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