N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-yl-ethyl]-4-oxidanylidene-3H-phthalazine-1-carboxamide

Systemtic Name: N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-yl-ethyl]-4-oxidanylidene-3H-phthalazine-1-carboxamide Openeye Name: N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-yl-ethyl]-4-oxo-3H-phthalazine-1-carboxamide CAS Name: N-[(2R)-2-(4-methoxyphenyl)-2-(1-piperidin-1-iumyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide IUPAC Name: N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-ylethyl]-4-oxo-3H-phthalazine-1-carboxamide Traditional Name: 4-keto-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ium-1-yl-ethyl]-3H-phthalazine-1-carboxamide Formula: C23H27N4O3+ MolecularWeight: 407.48548

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C(CNC(=O)C2=NNC(=O)C3=CC=CC=C32)[NH+]4CCCCC4

Isomeric SMILES

COC1=CC=C(C=C1)[C@H](CNC(=O)C2=NNC(=O)C3=CC=CC=C32)[NH+]4CCCCC4

InChI

InChI=1S/C23H26N4O3/c1-30-17-11-9-16(10-12-17)20(27-13-5-2-6-14-27)15-24-23(29)21-18-7-3-4-8-19(18)22(28)26-25-21/h3-4,7-12,20H,2,5-6,13-15H2,1H3,(H,24,29)(H,26,28)/p+1/t20-/m0/s1