(2S)-4-(4-cyclohexylphenyl)-4-oxidanylidene-2-[4-(phenylmethyl)piperazin-1-ium-1-yl]butanoate

Systemtic Name: (2S)-4-(4-cyclohexylphenyl)-4-oxidanylidene-2-[4-(phenylmethyl)piperazin-1-ium-1-yl]butanoate Openeye Name: (2S)-2-(4-benzylpiperazin-1-ium-1-yl)-4-(4-cyclohexylphenyl)-4-oxo-butanoate CAS Name: (2S)-4-(4-cyclohexylphenyl)-4-oxo-2-[4-(phenylmethyl)-1-piperazin-1-iumyl]butanoate IUPAC Name: (2S)-2-(4-benzylpiperazin-1-ium-1-yl)-4-(4-cyclohexylphenyl)-4-oxobutanoate Traditional Name: (2S)-2-(4-benzylpiperazin-1-ium-1-yl)-4-(4-cyclohexylphenyl)-4-keto-butyrate Formula: C27H34N2O3 MolecularWeight: 434.57046

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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)CC4=CC=CC=C4

Isomeric SMILES

C1CCC(CC1)C2=CC=C(C=C2)C(=O)C[C@@H](C(=O)[O-])[NH+]3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C27H34N2O3/c30-26(24-13-11-23(12-14-24)22-9-5-2-6-10-22)19-25(27(31)32)29-17-15-28(16-18-29)20-21-7-3-1-4-8-21/h1,3-4,7-8,11-14,22,25H,2,5-6,9-10,15-20H2,(H,31,32)/t25-/m0/s1