Basic information
- CAS
85248-89-1- Standard SMILES
CCOc1ccc(Nc2ccc(/C(=C3/C=CC(=[N+](CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1- InChIKey
YVNQAIFQFWTPLQ-UHFFFAOYSA-M- Molecular formula
- C47H48N3O7S2-
- Average molar mass
- 831 g/mol
- Monoisotopic mass
- 830.29336823
Names & identifiers
- Preferred name
- Hydrogen (4-((4-((4-ethoxyphenyl)amino)phenyl)(4-(ethyl(3(or 4)-sulphonatobenzyl)amino)-o-tolyl)methylene)-3-methylcyclohexa-2,5-dien-1-ylidene)(ethyl)(3(or 4)-sulphonatobenzyl)ammonium
- IUPAC
- 3-[[4-[(E)-[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate
Names & synonyms
EINECS 286-462-685248-89-1Hydrogen (4-((4-((4-ethoxyphenyl)amino)phenyl)(4-(ethyl(3(or 4)-sulphonatobenzyl)amino)-o-tolyl)methylene)-3-methylcyclohexa-2,5-dien-1-ylidene)(ethyl)(3(or 4)-sulphonatobenzyl)ammoniumDTXSID30234457Hydrogen [4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[3(or 4)-sulphonatobenzyl]amino]-o-tolyl]methylene]-3-methylcyclohexa-2,5-dien-1-ylidene](ethyl)[3(or 4)-sulphonatobenzyl]ammoniumRefChem:147070DTXCID30156948286-462-6CHEMBL4173394BDBM502775483-({[(1E,4E)-4-{[4-(4-Ethoxyanilino)phenyl](4-{ethyl[(3-sulfonatophenyl)methyl]amino}-2-methylphenyl)methylidene}-3-methylcyclohexa-2,5-dien-1-ylidene](ethyl)azaniumyl}methyl)benzene-1-sulfonate
Database identifiers
- CAS
85248-89-1- PubChem CID
- 6000538
- DTXSID
DTXSID30234457- EC Number
- 286-462-6
Properties
Computed structural properties
- XLogP
- 8
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 13
- Heavy atoms
- 59
- Formal charge
- -1
- Complexity
- 1,610
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: Benzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[[3(or 4)-sulfophenyl]methyl]amino]-2-methylphenyl]methylene]-3-methyl-2,5-cyclohexadien-1-ylidene]-N-ethyl-3(or 4)-sulfo-, hydroxide, inner salt
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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