(2R)-2-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-4-(4-tert-butylphenyl)-4-oxidanylidene-butanoate

Systemtic Name: (2R)-2-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-4-(4-tert-butylphenyl)-4-oxidanylidene-butanoate Openeye Name: (2R)-2-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-4-(4-tert-butylphenyl)-4-oxo-butanoate CAS Name: (2R)-2-[4-(1,3-benzodioxol-5-yl)-1-piperazin-1-iumyl]-4-(4-tert-butylphenyl)-4-oxobutanoate IUPAC Name: (2R)-2-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-4-(4-tert-butylphenyl)-4-oxobutanoate Traditional Name: (2R)-2-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-4-(4-tert-butylphenyl)-4-keto-butyrate Formula: C25H30N2O5 MolecularWeight: 438.5161

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H30N2O5/c1-25(2,3)18-6-4-17(5-7-18)21(28)15-20(24(29)30)27-12-10-26(11-13-27)19-8-9-22-23(14-19)32-16-31-22/h4-9,14,20H,10-13,15-16H2,1-3H3,(H,29,30)/t20-/m1/s1