(3S)-3-(4-methylpiperazin-4-ium-1-yl)-3H-2-benzofuran-1-one

Systemtic Name: (3S)-3-(4-methylpiperazin-4-ium-1-yl)-3H-2-benzofuran-1-one Openeye Name: (3S)-3-(4-methylpiperazin-4-ium-1-yl)-3H-isobenzofuran-1-one CAS Name: (3S)-3-(4-methyl-1-piperazin-4-iumyl)-3H-isobenzofuran-1-one IUPAC Name: (3S)-3-(4-methylpiperazin-4-ium-1-yl)-3H-2-benzofuran-1-one Traditional Name: (3S)-3-(4-methylpiperazin-4-ium-1-yl)phthalide Formula: C13H17N2O2+ MolecularWeight: 233.28628

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2C3=CC=CC=C3C(=O)O2

Isomeric SMILES

C[NH+]1CCN(CC1)[C@@H]2C3=CC=CC=C3C(=O)O2

InChI

InChI=1S/C13H16N2O2/c1-14-6-8-15(9-7-14)12-10-4-2-3-5-11(10)13(16)17-12/h2-5,12H,6-9H2,1H3/p+1/t12-/m0/s1