Basic information
- CAS
4510-90-1- Standard SMILES
C1CCC2[I+]C3CCCCC3CC2C1.CC(O)C(=O)[O-]- InChIKey
KHKXSMQGCCAXIA-UHFFFAOYSA-M- Molecular formula
- C16H27IO3
- Average molar mass
- 394.29 g/mol
- Monoisotopic mass
- 394.10049
Names & identifiers
- Preferred name
- Agn-PC-0jkfdt
- IUPAC
- 2-hydroxypropanoate;2-iodoniatricyclo[8.4.0.03,8]tetradecane
Names & synonyms
AGN-PC-0JKFDT4510-90-1DTXSID70274675Dodecahydro-1H-dibenzo[b,e]iodinin-5-ium 2-hydroxypropanoate
Database identifiers
- CAS
4510-90-1- PubChem CID
- 20599
- DTXSID
DTXSID70274675
Properties
Computed structural properties
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 235
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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