Coumarin, 7,8-dimethoxy-6-(2-hydroxy-3-isobutylaminopropoxy)-4-methyl-, hydrochloride
Basic information
- CAS
63446-04-8- Standard SMILES
COc1c(OCC(O)C[NH2+]CC(C)C)cc2c(C)cc(=O)oc2c1OC.[Cl-]- InChIKey
NXXKZYVYWUPSJG-UHFFFAOYSA-N- Molecular formula
- C19H28ClNO6
- Average molar mass
- 401.9 g/mol
- Monoisotopic mass
- 401.1605153
Names & identifiers
- Preferred name
- Coumarin, 7,8-dimethoxy-6-(2-hydroxy-3-isobutylaminopropoxy)-4-methyl-, hydrochloride
- IUPAC
- [3-(7,8-dimethoxy-4-methyl-2-oxochromen-6-yl)oxy-2-hydroxypropyl]-(2-methylpropyl)azanium chloride
Names & synonyms
Coumarin, 7,8-dimethoxy-6-(2-hydroxy-3-isobutylaminopropoxy)-4-methyl-, hydrochloride6-(3-Isobutylamino-2-hydroxypropoxy)-7,8-dimethoxy-4-methyl-, hydrochloride63446-04-8RefChem:334457
Database identifiers
- CAS
63446-04-8- PubChem CID
- 44505
Properties
Computed structural properties
- Topological polar surface area
- 90.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 494
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