Basic information
- CAS
18360-24-2- Standard SMILES
CCC(/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCC(C)S(=O)(=O)[O-])=C\c1oc2ccc(-c3ccccc3)cc2[n+]1CCC(C)S(=O)(=O)[O-].[Na+]- InChIKey
XSWYJIQMCQNVJY-UHFFFAOYSA-M- Molecular formula
- C39H39N2NaO8S2
- Average molar mass
- 750.9 g/mol
- Monoisotopic mass
- 750.20455284
Names & identifiers
- Preferred name
- Benzoxazolium, 5-phenyl-2-(2-((5-phenyl-3-(3-sulfobutyl)-2(3H)-benzoxazolylidene)methyl)-1-buten-1-yl)-3-(3-sulfobutyl)-, inner salt, sodium salt (1:1)
- IUPAC
- sodium 4-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-2-sulfonate
Names & synonyms
EINECS 242-230-618360-24-2Benzoxazolium, 5-phenyl-2-(2-((5-phenyl-3-(3-sulfobutyl)-2(3H)-benzoxazolylidene)methyl)-1-buten-1-yl)-3-(3-sulfobutyl)-, inner salt, sodium salt (1:1)Benzoxazolium, 5-phenyl-2-(2-((5-phenyl-3-(3-sulfobutyl)-2(3H)-benzoxazolylidene)methyl)-1-butenyl)-3-(3-sulfobutyl)-, inner salt, sodium saltBenzoxazolium, 5-phenyl-2-[2-[[5-phenyl-3-(3-sulfobutyl)-2(3H)-benzoxazolylidene]methyl]-1-buten-1-yl]-3-(3-sulfobutyl)-, inner salt, sodium salt (1:1)RefChem:566434DTXSID70935431Hydrogen-5-phenyl-2-(2-((5-phenyl-3-(3-sulphonatebutyl)-3H-benzoxazol-2-ylidene)methyl)but-2-enyl)-3-(3-sulphonatebutyl)benzoxazolium, sodium saltSodium 4-[5-phenyl-2-(2-{[5-phenyl-3-(3-sulfonatobutyl)-3H-1,3-benzoxazol-1-ium-2-yl]methylidene}butylidene)-1,3-benzoxazol-3(2H)-yl]butane-2-sulfonate
Database identifiers
- CAS
18360-24-2- PubChem CID
- 5489975
- DTXSID
DTXSID70935431- EC Number
- 242-230-6
Properties
Computed structural properties
- Topological polar surface area
- 161 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 11
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,300
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoxazolium, 5-phenyl-2-[2-[[5-phenyl-3-(3-sulfobutyl)-2(3H)-benzoxazolylidene]methyl]-1-buten-1-yl]-3-(3-sulfobutyl)-, inner salt, sodium salt (1:1): INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…