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

Systemtic Name: [4-[(2S)-3-(2,6-dimethylphenoxy)-2-oxidanyl-propyl]piperazin-4-ium-1-yl]-phenyl-methanone Openeye Name: [4-[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxy-propyl]piperazin-4-ium-1-yl]-phenyl-methanone CAS Name: [4-[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-1-piperazin-4-iumyl]-phenylmethanone IUPAC Name: [4-[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]-phenylmethanone Traditional Name: [4-[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxy-propyl]piperazin-4-ium-1-yl]-phenyl-methanone Formula: C22H29N2O3+ MolecularWeight: 369.47726

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H28N2O3/c1-17-7-6-8-18(2)21(17)27-16-20(25)15-23-11-13-24(14-12-23)22(26)19-9-4-3-5-10-19/h3-10,20,25H,11-16H2,1-2H3/p+1/t20-/m0/s1