(3R)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-3H-2-benzofuran-1-one

Systemtic Name: (3R)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-3H-2-benzofuran-1-one Openeye Name: (3R)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-3H-isobenzofuran-1-one CAS Name: (3R)-3-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]-3H-isobenzofuran-1-one IUPAC Name: (3R)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-3H-2-benzofuran-1-one Traditional Name: (3R)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)phthalide Formula: C17H19N3O2+2 MolecularWeight: 297.35166

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1C2C3=CC=CC=C3C(=O)O2)C4=CC=CC=[NH+]4

Isomeric SMILES

C1CN(CC[NH+]1[C@H]2C3=CC=CC=C3C(=O)O2)C4=CC=CC=[NH+]4

InChI

InChI=1S/C17H17N3O2/c21-17-14-6-2-1-5-13(14)16(22-17)20-11-9-19(10-12-20)15-7-3-4-8-18-15/h1-8,16H,9-12H2/p+2/t16-/m1/s1