Basic information
- CAS
85188-24-5- Standard SMILES
CCOc1ccc(Nc2ccc(/C(=C3C=C/C(=[N+](/CC)C(c4ccccc4)S(=O)(=O)[O-])C=C/3C)c3ccc(N(CC)C(c4ccccc4)S(=O)(=O)[O-])cc3C)cc2)cc1.[Na+]- InChIKey
QARNPJVIBIKHFP-UHFFFAOYSA-M- Molecular formula
- C47H48N3NaO7S2
- Average molar mass
- 854 g/mol
- Monoisotopic mass
- 853.28313751
Overview
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Names & identifiers
- Preferred name
- Hydrogen (4-((4-((4-ethoxyphenyl)amino)phenyl)(4-(ethyl(sulphonatobenzyl)amino)-o-tolyl)methylene)-3-methylcyclohexa-2,5-dien-1-ylidene)(ethyl)(sulphonatobenzyl)ammonium, sodium salt
- IUPAC
- sodium [4-[(E)-[4-(4-ethoxyanilino)phenyl]-[(4E)-4-[ethyl-[phenyl(sulfonato)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]-phenylmethanesulfonate
- English name
- hydrogen [4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl(sulphonatobenzyl)amino]-o-tolyl]methylene]-3-methylcyclohexa-2,5-dien-1-ylidene](ethyl)(sulphonatobenzyl)ammonium, sodium salt
- Molecular formula
- C47H48N3NaO7S2
- Molecular weight
- 854.01969
Names & synonyms
EINECS 286-213-185188-24-5Hydrogen (4-((4-((4-ethoxyphenyl)amino)phenyl)(4-(ethyl(sulphonatobenzyl)amino)-o-tolyl)methylene)-3-methylcyclohexa-2,5-dien-1-ylidene)(ethyl)(sulphonatobenzyl)ammonium, sodium salthydrogen [4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl(sulphonatobenzyl)amino]-o-tolyl]methylene]-3-methylcyclohexa-2,5-dien-1-ylidene](ethyl)(sulphonatobenzyl)ammonium, sodium salt
Database identifiers
- CAS
85188-24-5- PubChem CID
- 44153227
- EC Number
- 286-213-1
Properties
Computed structural properties
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 13
- Heavy atoms
- 60
- Formal charge
- 0
- Complexity
- 1,590
Related reactions
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Compound notes
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