Isoroserine
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Basic information
- Standard SMILES
COc1cc2c[n+]3c4c(c2c(OC)c1OC)CCCC4CC3.[Cl-]- InChIKey
DPEYQHDJRPZHIC-UHFFFAOYSA-M- Molecular formula
- C18H22ClNO3
- Average molar mass
- 335.8 g/mol
- Monoisotopic mass
- 335.1288213
Names & identifiers
- Preferred name
- Isoroserine
- IUPAC
- 3,4,5-trimethoxy-9-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8-pentaene chloride
Names & synonyms
isoroserineNSC699963CHEMBL1987404NSC-699963
Database identifiers
- PubChem CID
- 395428
- ChEMBL
CHEMBL1987404
Properties
Computed structural propertiesFilling in
- Topological polar surface area
- 31.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 404
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Related reactions
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Compound notes
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