Basic information
- CAS
61890-96-8- Standard SMILES
CCC(=Cc1sc2cc(OC)c(OC)cc2[n+]1CCCS(=O)(=O)[O-])C=C1Oc2ccc(-c3ccccc3)cc2N1CCC(C)S(=O)(=O)[O-].[Na+]- InChIKey
JWLOSFPPSXIHSQ-UHFFFAOYSA-M- Molecular formula
- C34H37N2NaO9S3
- Average molar mass
- 736.9 g/mol
- Monoisotopic mass
- 736.15588856
Names & identifiers
- Preferred name
- Benzoxazolium, 2-(2-((5,6-dimethoxy-3-(3-sulfopropyl)-2(3H)-benzothiazolylidene)methyl)-1-buten-1-yl)-5-phenyl-3-(3-sulfobutyl)-, inner salt, sodium salt (1:1)
- IUPAC
- sodium 4-[2-[2-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate
Names & synonyms
EINECS 263-300-2Benzoxazolium, 2-(2-((5,6-dimethoxy-3-(3-sulfopropyl)-2(3H)-benzothiazolylidene)methyl)-1-buten-1-yl)-5-phenyl-3-(3-sulfobutyl)-, inner salt, sodium salt (1:1)Benzoxazolium, 2-(2-((5,6-dimethoxy-3-(3-sulfopropyl)-2(3H)-benzothiazolylidene)methyl)-1-butenyl)-5-phenyl-3-(3-sulfobutyl)-, inner salt, sodium saltBenzoxazolium, 2-[2-[[5,6-dimethoxy-3-(3-sulfopropyl)-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-5-phenyl-3-(3-sulfobutyl)-, inner salt, sodium salt (1:1)RefChem:11869861890-96-8Hydrogen 2-(2-((5,6-dimethoxy-3-(3-sulphonatopropyl)-3H-benzothiazol-2-ylidene)methyl)but-1-enyl)-5-phenyl-3-(3-sulphonatobutyl)benzoxazolium, sodium salt
Database identifiers
- CAS
61890-96-8- PubChem CID
- 112451
- EC Number
- 263-300-2
Properties
Computed structural properties
- Topological polar surface area
- 194 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 12
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,310
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: Benzoxazolium, 2-[2-[[5,6-dimethoxy-3-(3-sulfopropyl)-2(3H)-benzothiazolylidene]methyl]-1-butenyl]-5-phenyl-3-(3-sulfobutyl)-, hydroxide, inner salt, sodium salt
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoxazolium, 2-[2-[[5,6-dimethoxy-3-(3-sulfopropyl)-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-5-phenyl-3-(3-sulfobutyl)-, inner salt, sodium salt (1:1): INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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