Caffeine, 8-((3-(dimethylamino)propyl)thio)-, hydrochloride
Basic information
- CAS
24851-39-6- Standard SMILES
Cn1c(=O)c2c(nc(SCCC[NH+](C)C)n2C)n(C)c1=O.[Cl-]- InChIKey
UTGUENHLJOBSTO-UHFFFAOYSA-N- Molecular formula
- C13H22ClN5O2S
- Average molar mass
- 347.87 g/mol
- Monoisotopic mass
- 347.1182738
Names & identifiers
- Preferred name
- Caffeine, 8-((3-(dimethylamino)propyl)thio)-, hydrochloride
- IUPAC
- dimethyl-[3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropyl]azanium chloride
Names & synonyms
8-((3-(Dimethylamino)propyl)thio)caffeine hydrochlorideCAFFEINE, 8-((3-(DIMETHYLAMINO)PROPYL)THIO)-, HYDROCHLORIDE24851-39-6RefChem:331565
Database identifiers
- CAS
24851-39-6- PubChem CID
- 32717
Properties
Computed structural properties
- Topological polar surface area
- 88.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 419
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…