(3R)-3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]-3H-2-benzofuran-1-one

Systemtic Name: (3R)-3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]-3H-2-benzofuran-1-one Openeye Name: (3R)-3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxo-ethyl]-3H-isobenzofuran-1-one CAS Name: (3R)-3-[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-oxoethyl]-3H-isobenzofuran-1-one IUPAC Name: (3R)-3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one Traditional Name: (3R)-3-[2-keto-2-(4-piperonylpiperazin-4-ium-1-yl)ethyl]phthalide Formula: C22H23N2O5+ MolecularWeight: 395.42842

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)CC4C5=CC=CC=C5C(=O)O4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C[C@@H]4C5=CC=CC=C5C(=O)O4

InChI

InChI=1S/C22H22N2O5/c25-21(12-19-16-3-1-2-4-17(16)22(26)29-19)24-9-7-23(8-10-24)13-15-5-6-18-20(11-15)28-14-27-18/h1-6,11,19H,7-10,12-14H2/p+1/t19-/m1/s1