6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]ethanoyl]-2-methyl-3-oxidanyl-phenolate

Systemtic Name: 6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]ethanoyl]-2-methyl-3-oxidanyl-phenolate Openeye Name: 6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]acetyl]-3-hydroxy-2-methyl-phenolate CAS Name: 6-[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]-1-oxoethyl]-3-hydroxy-2-methylphenolate IUPAC Name: 6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]acetyl]-3-hydroxy-2-methylphenolate Traditional Name: 3-hydroxy-2-methyl-6-[2-(4-piperonylpiperazin-1-ium-1-yl)acetyl]phenolate Formula: C21H24N2O5 MolecularWeight: 384.42566

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1[O-])C(=O)C[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4)O

Isomeric SMILES

CC1=C(C=CC(=C1[O-])C(=O)C[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4)O

InChI

InChI=1S/C21H24N2O5/c1-14-17(24)4-3-16(21(14)26)18(25)12-23-8-6-22(7-9-23)11-15-2-5-19-20(10-15)28-13-27-19/h2-5,10,24,26H,6-9,11-13H2,1H3