Basic information
- Standard SMILES
CCCCCSc1nsnc1C1CN2CCC1CC2.O=C(O)/C=C/C(=O)O- InChIKey
VWUFKOBVQDRIAE-WLHGVMLRSA-N- Molecular formula
- C18H27N3O4S2
- Average molar mass
- 413.6 g/mol
- Monoisotopic mass
- 413.1442987
Names & identifiers
- Preferred name
- 3-(3-Pentylthio-1,2,5-thiadiazol-4-yl)-1-azabicyclo[2.2.2]octane fumarate
- IUPAC
- 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-pentylsulfanyl-1,2,5-thiadiazole;(E)-but-2-enedioic acid
Names & synonyms
SCHEMBL7822630VWUFKOBVQDRIAE-WLHGVMLRSA-N3-(3-Pentylthio-1,2,5-thiadiazol-4-yl)-1-azabicyclo[2.2.2]octane fumarate
Database identifiers
- PubChem CID
- 21708571
Properties
Computed structural properties
- Topological polar surface area
- 157 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 401
Related reactions
16 records
Compound notes
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