7-oxidanyl-8-(piperidin-1-ium-1-ylmethyl)-4-propyl-chromen-2-one; pyridine-3-carboxylate

Systemtic Name: 7-oxidanyl-8-(piperidin-1-ium-1-ylmethyl)-4-propyl-chromen-2-one; pyridine-3-carboxylate Openeye Name: 7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-4-propyl-chromen-2-one; pyridine-3-carboxylate CAS Name: 7-hydroxy-8-(1-piperidin-1-iumylmethyl)-4-propyl-1-benzopyran-2-one; 3-pyridinecarboxylate IUPAC Name: 7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-4-propylchromen-2-one; pyridine-3-carboxylate Traditional Name: 7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-4-propyl-coumarin; nicotinate Formula: C24H28N2O5 MolecularWeight: 424.48952

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=O)OC2=C1C=CC(=C2C[NH+]3CCCCC3)O.C1=CC(=CN=C1)C(=O)[O-]

Isomeric SMILES

CCCC1=CC(=O)OC2=C1C=CC(=C2C[NH+]3CCCCC3)O.C1=CC(=CN=C1)C(=O)[O-]

InChI

InChI=1S/C18H23NO3.C6H5NO2/c1-2-6-13-11-17(21)22-18-14(13)7-8-16(20)15(18)12-19-9-4-3-5-10-19;8-6(9)5-2-1-3-7-4-5/h7-8,11,20H,2-6,9-10,12H2,1H3;1-4H,(H,8,9)