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

Systemtic Name: 7-oxidanyl-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one; pyridine-4-carboxylate Openeye Name: 7-hydroxy-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one; pyridine-4-carboxylate CAS Name: 7-hydroxy-4-phenyl-8-(1-piperidin-1-iumylmethyl)-1-benzopyran-2-one; 4-pyridinecarboxylate IUPAC Name: 7-hydroxy-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one; pyridine-4-carboxylate Traditional Name: 7-hydroxy-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)coumarin; isonicotinate Formula: C27H26N2O5 MolecularWeight: 458.50574

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CC2=C(C=CC3=C2OC(=O)C=C3C4=CC=CC=C4)O.C1=CN=CC=C1C(=O)[O-]

Isomeric SMILES

C1CC[NH+](CC1)CC2=C(C=CC3=C2OC(=O)C=C3C4=CC=CC=C4)O.C1=CN=CC=C1C(=O)[O-]

InChI

InChI=1S/C21H21NO3.C6H5NO2/c23-19-10-9-16-17(15-7-3-1-4-8-15)13-20(24)25-21(16)18(19)14-22-11-5-2-6-12-22;8-6(9)5-1-3-7-4-2-5/h1,3-4,7-10,13,23H,2,5-6,11-12,14H2;1-4H,(H,8,9)