(2S)-2-[4-[2-(2,3-dimethylphenoxy)ethanoyl]piperazin-1-ium-1-yl]-N-prop-2-ynyl-propanamide

Systemtic Name: (2S)-2-[4-[2-(2,3-dimethylphenoxy)ethanoyl]piperazin-1-ium-1-yl]-N-prop-2-ynyl-propanamide Openeye Name: (2S)-2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-prop-2-ynyl-propanamide CAS Name: (2S)-2-[4-[2-(2,3-dimethylphenoxy)-1-oxoethyl]-1-piperazin-1-iumyl]-N-prop-2-ynylpropanamide IUPAC Name: (2S)-2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-prop-2-ynylpropanamide Traditional Name: (2S)-2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-propargyl-propionamide Formula: C20H28N3O3+ MolecularWeight: 358.45462

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)OCC(=O)N2CC[NH+](CC2)C(C)C(=O)NCC#C)C

Isomeric SMILES

CC1=C(C(=CC=C1)OCC(=O)N2CC[NH+](CC2)[C@@H](C)C(=O)NCC#C)C

InChI

InChI=1S/C20H27N3O3/c1-5-9-21-20(25)17(4)22-10-12-23(13-11-22)19(24)14-26-18-8-6-7-15(2)16(18)3/h1,6-8,17H,9-14H2,2-4H3,(H,21,25)/p+1/t17-/m0/s1