coumarin, 7-hydroxy-8-(piperidinomethyl)-4-propyl-, nicotinate (salt)

HCID 5360366

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Basic information

CAS: 10550-24-0
Standard SMILES: CCCc1cc(=O)oc2c(C[NH+]3CCCCC3)c(O)ccc12.O=C([O-])c1cccnc1
InChIKey: RPFUYQKGHRCDDZ-UHFFFAOYSA-N
Molecular formula: C24H28N2O5
Average molar mass: 424.5 g/mol
Monoisotopic mass: 424.199822

Names & identifiers

Preferred name: coumarin, 7-hydroxy-8-(piperidinomethyl)-4-propyl-, nicotinate (salt)
IUPAC: 7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-4-propylchromen-2-one;pyridine-3-carboxylate

Names & synonyms

7-Hydroxy-8-(piperidinomethyl)-4-propylcoumarin nicotinate (salt)COUMARIN, 7-HYDROXY-8-(PIPERIDINOMETHYL)-4-PROPYL-, NICOTINATE (salt)10550-24-0RefChem:334473

Database identifiers

CAS: 10550-24-0
PubChem CID: 5360366

Properties

Computed structural properties

Topological polar surface area: 104 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 31
Formal charge: 0
Complexity: 536

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