methyl (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-2-phenyl-ethanoate

Systemtic Name: methyl (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-2-phenyl-ethanoate Openeye Name: methyl (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-2-phenyl-acetate CAS Name: (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]-2-phenylacetic acid methyl ester IUPAC Name: methyl (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-2-phenylacetate Traditional Name: (2S)-2-phenyl-2-(4-piperonylpiperazin-1-ium-1-yl)acetic acid methyl ester Formula: C21H25N2O4+ MolecularWeight: 369.4342

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

COC(=O)[C@H](C1=CC=CC=C1)[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H24N2O4/c1-25-21(24)20(17-5-3-2-4-6-17)23-11-9-22(10-12-23)14-16-7-8-18-19(13-16)27-15-26-18/h2-8,13,20H,9-12,14-15H2,1H3/p+1/t20-/m0/s1