Benzenesulfonic acid, 5-((4-(bis(2-hydroxyethyl)amino)-6-methoxy-1,3,5-triazin-2-yl)amino)-2-(2-(4-((4-methoxy-6-((2-sulfoethyl)amino)-1,3,5-triazin-2-yl)amino)-2-sulfophenyl)ethenyl)-, sodium salt (1:3)
Basic information
- CAS
86271-35-4- Standard SMILES
COc1nc(NCCS(=O)(=O)[O-])nc(Nc2ccc(/C=C/c3ccc(Nc4nc(OC)nc(N(CCO)CCO)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+].[Na+]- InChIKey
RWNCUIRSKYUSPP-FHJHGPAASA-K- Molecular formula
- C28H31N10Na3O13S3
- Average molar mass
- 880.8 g/mol
- Monoisotopic mass
- 880.09272745
Names & identifiers
- Preferred name
- Benzenesulfonic acid, 5-((4-(bis(2-hydroxyethyl)amino)-6-methoxy-1,3,5-triazin-2-yl)amino)-2-(2-(4-((4-methoxy-6-((2-sulfoethyl)amino)-1,3,5-triazin-2-yl)amino)-2-sulfophenyl)ethenyl)-, sodium salt (1:3)
- IUPAC
- trisodium;2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-5-[[4-methoxy-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate
Names & synonyms
86271-35-4Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)-5-((4-bis(2-hydroxyethyl)amino-6-methoxy-1,3,5-triazin-2-yl)amino)-5'-((6-methoxy-4-(2-sulfoethyl)amino-1,3,5-triazin-2-yl)amino)bis-, trisodium saltBenzenesulfonic acid, 5-((4-(bis(2-hydroxyethyl)amino)-6-methoxy-1,3,5-triazin-2-yl)amino)-2-(2-(4-((4-methoxy-6-((2-sulfoethyl)amino)-1,3,5-triazin-2-yl)amino)-2-sulfophenyl)ethenyl)-, sodium salt (1:3)Benzenesulfonic acid, 5-((4-(bis(2-hydroxyethyl)amino)-6-methoxy-1,3,5-triazin-2-yl)amino)-2-(2-(4-((4-methoxy-6-((2-sulfoethyl)amino)-1,3,5-triazin-2-yl)amino)-2-sulfophenyl)ethenyl)-, trisodium saltBenzenesulfonic acid, 5-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-methoxy-6-[(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-, trisodium saltBenzenesulfonic acid, 5-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-methoxy-6-[(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-, sodium salt (1:3)RefChem:564679RWNCUIRSKYUSPP-FHJHGPAASA-K
Database identifiers
Properties
Computed structural properties
- Topological polar surface area
- 372 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 23
- Rotatable bonds
- 16
- Heavy atoms
- 57
- Formal charge
- 0
- Complexity
- 1,470
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: Benzenesulfonic acid, 5-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-methoxy-6-[(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-, trisodium salt
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonic acid, 5-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-methoxy-6-[(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-, sodium salt (1:3): INACTIVE
Related reactions
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Compound notes
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