disodium;bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate
Basic information
- CAS
68025-18-3- Standard SMILES
O=S(=O)([O-])c1cccc(Nc2nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6cccc(S(=O)(=O)O)c6)nc(N(CCO)CCO)n5)cc4S(=O)(=O)O)c(S(=O)(=O)[O-])c3)nc(N(CCO)CCO)n2)c1.OCCN(CCO)CCO.OCCN(CCO)CCO.[Na+].[Na+]- InChIKey
BQWVPBMQJDPPQV-YZNHWISSSA-L- Molecular formula
- C52H72N14Na2O22S4
- Average molar mass
- 1,419.5 g/mol
- Monoisotopic mass
- 1,418.3623832
Names & identifiers
- Preferred name
- disodium;bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate
- IUPAC
- disodium;bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonate
Names & synonyms
4,4'-Bis((4-(bis(2-hydroxyethyl)amino)-6-((3-sulphophenyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonic acid, disodium salt, compound with 2,2',2''-nitrilotriethanol (1:2)
Database identifiers
- CAS
68025-18-3- PubChem CID
- 6441124
Properties
Computed structural properties
- Topological polar surface area
- 597 Ų
- Hydrogen bond donors
- 16
- Hydrogen bond acceptors
- 36
- Rotatable bonds
- 34
- Heavy atoms
- 94
- Formal charge
- 0
- Complexity
- 2,190
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…