benzoxazolium, 2-(2-(phenylamino)ethenyl)-3-(3-sulfopropyl)-, inner salt
Basic information
- CAS
55036-57-2- Standard SMILES
O=S(=O)([O-])CCC[n+]1c(C=CNc2ccccc2)oc2ccccc21- InChIKey
REGUHQHMXCRFSM-UHFFFAOYSA-N- Molecular formula
- C18H18N2O4S
- Average molar mass
- 358.4 g/mol
- Monoisotopic mass
- 358.09872823
Names & identifiers
- Preferred name
- benzoxazolium, 2-(2-(phenylamino)ethenyl)-3-(3-sulfopropyl)-, inner salt
- IUPAC
- 3-[2-(2-anilinoethenyl)-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
Names & synonyms
55036-57-2Benzoxazolium, 2-(2-(phenylamino)ethenyl)-3-(3-sulfopropyl)-, inner saltBenzoxazolium, 2-[2-(phenylamino)ethenyl]-3-(3-sulfopropyl)-, inner saltDTXSID0068995RefChem:118702DTXCID8041828DB-2264662-(2-Anilinovinyl)-3-(3-sulfonatopropyl)benzoxazolium
Database identifiers
- CAS
55036-57-2- PubChem CID
- 108306
- DTXSID
DTXSID0068995
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 94.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 526
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoxazolium, 2-[2-(phenylamino)ethenyl]-3-(3-sulfopropyl)-, inner salt: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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