(2S)-2-(3,4-dimethylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one

Systemtic Name: (2S)-2-(3,4-dimethylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one Openeye Name: (2S)-2-(3,4-dimethylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one CAS Name: (2S)-2-(3,4-dimethylphenoxy)-1-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-1-propanone IUPAC Name: (2S)-2-(3,4-dimethylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one Traditional Name: (2S)-2-(3,4-dimethylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazino)propan-1-one Formula: C20H26N3O2+ MolecularWeight: 340.43934

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)OC(C)C(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)C

Isomeric SMILES

CC1=C(C=C(C=C1)O[C@@H](C)C(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)C

InChI

InChI=1S/C20H25N3O2/c1-15-7-8-18(14-16(15)2)25-17(3)20(24)23-12-10-22(11-13-23)19-6-4-5-9-21-19/h4-9,14,17H,10-13H2,1-3H3/p+1/t17-/m0/s1