Dihydrogen bis((4-((4-(diethylamino)phenyl)(4-(ethyl(3-sulphonatobenzyl)amino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)(ethyl)(3-sulphonatobenzyl)ammonium), barium salt
Basic information
- CAS
85721-16-0- Standard SMILES
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)[O-])c3)cc2)cc1.CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)[O-])c3)cc2)cc1.[Ba+2]- InChIKey
WWUSOMBAVHIVLB-UHFFFAOYSA-L- Molecular formula
- C82H88BaN6O12S4
- Average molar mass
- 1,615.2 g/mol
- Monoisotopic mass
- 1,614.439554
Names & identifiers
- Preferred name
- Dihydrogen bis((4-((4-(diethylamino)phenyl)(4-(ethyl(3-sulphonatobenzyl)amino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)(ethyl)(3-sulphonatobenzyl)ammonium), barium salt
- IUPAC
- barium(2+);bis(3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-N-ethylanilino]methyl]benzenesulfonate)
Names & synonyms
85721-16-0EINECS 288-427-0Dihydrogen bis((4-((4-(diethylamino)phenyl)(4-(ethyl(3-sulphonatobenzyl)amino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)(ethyl)(3-sulphonatobenzyl)ammonium), barium salt
Database identifiers
- CAS
85721-16-0- PubChem CID
- 129011801
- EC Number
- 288-427-0
Properties
Computed structural properties
- Topological polar surface area
- 281 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 24
- Heavy atoms
- 105
- Formal charge
- 0
- Complexity
- 1,370
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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