[4-[(2S)-3-(4-tert-butylphenoxy)-2-oxidanyl-propyl]piperazin-4-ium-1-yl]-phenyl-methanone

Systemtic Name: [4-[(2S)-3-(4-tert-butylphenoxy)-2-oxidanyl-propyl]piperazin-4-ium-1-yl]-phenyl-methanone Openeye Name: [4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxy-propyl]piperazin-4-ium-1-yl]-phenyl-methanone CAS Name: [4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1-piperazin-4-iumyl]-phenylmethanone IUPAC Name: [4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]-phenylmethanone Traditional Name: [4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxy-propyl]piperazin-4-ium-1-yl]-phenyl-methanone Formula: C24H33N2O3+ MolecularWeight: 397.53042

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)OCC(C[NH+]2CCN(CC2)C(=O)C3=CC=CC=C3)O

Isomeric SMILES

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

InChI

InChI=1S/C24H32N2O3/c1-24(2,3)20-9-11-22(12-10-20)29-18-21(27)17-25-13-15-26(16-14-25)23(28)19-7-5-4-6-8-19/h4-12,21,27H,13-18H2,1-3H3/p+1/t21-/m0/s1