[4-[(2S)-2-oxidanyl-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-yl]-phenyl-methanone

Systemtic Name: [4-[(2S)-2-oxidanyl-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-yl]-phenyl-methanone Openeye Name: [4-[(2S)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-yl]-phenyl-methanone CAS Name: [4-[(2S)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-1-piperazin-4-iumyl]-phenylmethanone IUPAC Name: [4-[(2S)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-yl]-phenylmethanone Traditional Name: [4-[(2S)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-yl]-phenyl-methanone Formula: C23H31N2O3+ MolecularWeight: 383.50384

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)OCC(C[NH+]2CCN(CC2)C(=O)C3=CC=CC=C3)O)C

Isomeric SMILES

CC1=CC(=C(C(=C1)C)OC[C@H](C[NH+]2CCN(CC2)C(=O)C3=CC=CC=C3)O)C

InChI

InChI=1S/C23H30N2O3/c1-17-13-18(2)22(19(3)14-17)28-16-21(26)15-24-9-11-25(12-10-24)23(27)20-7-5-4-6-8-20/h4-8,13-14,21,26H,9-12,15-16H2,1-3H3/p+1/t21-/m0/s1