(4-methoxyphenyl)-[4-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]piperazin-4-ium-1-yl]methanone

Systemtic Name: (4-methoxyphenyl)-[4-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]piperazin-4-ium-1-yl]methanone Openeye Name: [4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone CAS Name: [4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1-piperazin-4-iumyl]-(4-methoxyphenyl)methanone IUPAC Name: [4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone Traditional Name: [4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone Formula: C22H29N2O4+ MolecularWeight: 385.47666

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H28N2O4/c1-17-4-3-5-21(14-17)28-16-19(25)15-23-10-12-24(13-11-23)22(26)18-6-8-20(27-2)9-7-18/h3-9,14,19,25H,10-13,15-16H2,1-2H3/p+1/t19-/m0/s1