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

Systemtic Name: (2R)-2-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-4-(4-cyclohexylphenyl)-4-oxidanylidene-butanoate Openeye Name: (2R)-2-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-4-(4-cyclohexylphenyl)-4-oxo-butanoate CAS Name: (2R)-2-[4-(1,3-benzodioxol-5-yl)-1-piperazin-1-iumyl]-4-(4-cyclohexylphenyl)-4-oxobutanoate IUPAC Name: (2R)-2-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-4-(4-cyclohexylphenyl)-4-oxobutanoate Traditional Name: (2R)-2-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-4-(4-cyclohexylphenyl)-4-keto-butyrate Formula: C27H32N2O5 MolecularWeight: 464.55338

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)C2=CC=C(C=C2)C(=O)CC(C(=O)[O-])[NH+]3CCN(CC3)C4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CCC(CC1)C2=CC=C(C=C2)C(=O)C[C@H](C(=O)[O-])[NH+]3CCN(CC3)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C27H32N2O5/c30-24(21-8-6-20(7-9-21)19-4-2-1-3-5-19)17-23(27(31)32)29-14-12-28(13-15-29)22-10-11-25-26(16-22)34-18-33-25/h6-11,16,19,23H,1-5,12-15,17-18H2,(H,31,32)/t23-/m1/s1