N-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-phenylacetamide;4-methylbenzenesulfonate
Basic information
- CAS
42880-17-1- Standard SMILES
CC[n+]1c(C=CN(C(C)=O)c2ccccc2)oc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1- InChIKey
CFVFENXFMHXVDS-UHFFFAOYSA-M- Molecular formula
- C26H26N2O5S
- Average molar mass
- 478.6 g/mol
- Monoisotopic mass
- 478.15624311
Overview
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Names & identifiers
- Preferred name
- N-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-phenylacetamide;4-methylbenzenesulfonate
- IUPAC
- N-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-phenylacetamide;4-methylbenzenesulfonate
Names & synonyms
CFVFENXFMHXVDS-UHFFFAOYSA-M
Database identifiers
- CAS
42880-17-1- PubChem CID
- 170697
- DTXSID
DTXSID7068427
Properties
Computed structural properties
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 624
Related reactions
0 records
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Compound notes
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