Basic information
- CAS
5892-18-2- Standard SMILES
Cn1c2c(c(=O)n(C)c1=O)[NH+](C)C=N2.[Cl-]- InChIKey
VDHPYBVMFNLZQG-UHFFFAOYSA-N- Molecular formula
- C8H11ClN4O2
- Average molar mass
- 230.65 g/mol
- Monoisotopic mass
- 230.0570533
Overview
See also: Caffeine hydrochloride (preferred).
Names & identifiers
- Preferred name
- 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride
- IUPAC
- 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride
Names & synonyms
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride1,3,7-trimethyl-7H-purin-7-ium-2,6-dione;chlorideCaffeine, hydrochlorideCaffeine monohydrochlorideEINECS 227-570-51H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, monohydrochloride
Database identifiers
- CAS
5892-18-2- PubChem CID
- 22181
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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