Basic information
- CAS
56223-59-7- Standard SMILES
Cn1c2c(c(=O)n(C)c1=O)[NH+](C)C(SCCCN)=N2.[Cl-]- InChIKey
RVVCOIMRDPWDGY-UHFFFAOYSA-N- Molecular formula
- C11H18ClN5O2S
- Average molar mass
- 319.81 g/mol
- Monoisotopic mass
- 319.0869737
Names & identifiers
- Preferred name
- Caffeine, 8-((3-aminopropyl)thio)-, hydrochloride
- IUPAC
- 8-(3-aminopropylsulfanyl)-1,3,7-trimethyl-7H-purin-7-ium-2,6-dione chloride
Names & synonyms
56223-59-7CAFFEINE, 8-((3-AMINOPROPYL)THIO)-, HYDROCHLORIDERefChem:10806428-((3-Aminopropyl)thio)caffeine hydrochloride1H-Purine-2,6-dione, 3,7-dihydro-8-((3-aminopropyl)thio)-1,3,7-trimethyl-, hydrochloride
Database identifiers
- CAS
56223-59-7- PubChem CID
- 41789
Properties
Computed structural properties
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 487
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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