coumarin, 8-((dimethylamino)methyl)-7-hydroxy-4-propyl-, nicotinate (salt)
Basic information
- CAS
10550-25-1- Standard SMILES
CCCc1cc(=O)oc2c(C[NH+](C)C)c(O)ccc12.O=C([O-])c1cccnc1- InChIKey
ZTOVXFBGXYIETH-UHFFFAOYSA-N- Molecular formula
- C21H24N2O5
- Average molar mass
- 384.4 g/mol
- Monoisotopic mass
- 384.16852187
Names & identifiers
- Preferred name
- coumarin, 8-((dimethylamino)methyl)-7-hydroxy-4-propyl-, nicotinate (salt)
- IUPAC
- (7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium;pyridine-3-carboxylate
Names & synonyms
8-((Dimethylamino)methyl)-7-hydroxy-4-propylcoumarin nicotinate (salt)COUMARIN, 8-((DIMETHYLAMINO)METHYL)-7-HYDROXY-4-PROPYL-, NICOTINATE (salt)RefChem:33447810550-25-1
Database identifiers
- CAS
10550-25-1- PubChem CID
- 5360367
Properties
Computed structural properties
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 473
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Compound notes
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