Basic information
- CAS
17135-90-9- Standard SMILES
Cn1c2c(c(=O)n(C)c1=O)[NH+](C)C=N2.[I-]- InChIKey
KBOPLBWQIZNEFF-UHFFFAOYSA-N- Molecular formula
- C8H11IN4O2
- Average molar mass
- 322.1 g/mol
- Monoisotopic mass
- 321.99267
Names & identifiers
- Preferred name
- Caffeine, monohydriodide
- IUPAC
- 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione iodide
Names & synonyms
CAFFEINE, MONOHYDRIODIDERefChem:108064517135-90-9Caffeine hydroiodideCaffeine, hydriodide
Database identifiers
- CAS
17135-90-9- PubChem CID
- 28309
Properties
Computed structural properties
- Topological polar surface area
- 57.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 385
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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