3-(2-methylpropyl)-4-oxidanylidene-N-(3-piperidin-1-ium-1-ylpropyl)phthalazine-1-carboxamide

Systemtic Name: 3-(2-methylpropyl)-4-oxidanylidene-N-(3-piperidin-1-ium-1-ylpropyl)phthalazine-1-carboxamide Openeye Name: 3-isobutyl-4-oxo-N-(3-piperidin-1-ium-1-ylpropyl)phthalazine-1-carboxamide CAS Name: 3-(2-methylpropyl)-4-oxo-N-[3-(1-piperidin-1-iumyl)propyl]-1-phthalazinecarboxamide IUPAC Name: 3-(2-methylpropyl)-4-oxo-N-(3-piperidin-1-ium-1-ylpropyl)phthalazine-1-carboxamide Traditional Name: 3-isobutyl-4-keto-N-(3-piperidin-1-ium-1-ylpropyl)phthalazine-1-carboxamide Formula: C21H31N4O2+ MolecularWeight: 371.49644

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)NCCC[NH+]3CCCCC3

Isomeric SMILES

CC(C)CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)NCCC[NH+]3CCCCC3

InChI

InChI=1S/C21H30N4O2/c1-16(2)15-25-21(27)18-10-5-4-9-17(18)19(23-25)20(26)22-11-8-14-24-12-6-3-7-13-24/h4-5,9-10,16H,3,6-8,11-15H2,1-2H3,(H,22,26)/p+1