Basic information
- CAS
82387-03-9- Standard SMILES
C[NH+](C)CCC1Sc2ccccc2Oc2ccccc21.O=C([O-])C(=O)O- InChIKey
VUWMOHMAZSLLTJ-UHFFFAOYSA-N- Molecular formula
- C19H21NO5S
- Average molar mass
- 375.4 g/mol
- Monoisotopic mass
- 375.11404394
Overview
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Names & identifiers
- Preferred name
- 2-(6H-benzo[b][1,5]benzoxathiepin-6-yl)ethyl-dimethylazanium;2-hydroxy-2-oxoacetate
- IUPAC
- 2-(6H-benzo[b][1,5]benzoxathiepin-6-yl)ethyl-dimethylazanium;2-hydroxy-2-oxoacetate
Database identifiers
- CAS
82387-03-9- PubChem CID
- 54850
Properties
Computed structural properties
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 387
Related reactions
0 records
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Compound notes
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