(2S)-2-(3,4-dimethylphenoxy)-1-(4-ethylpiperazin-4-ium-1-yl)butan-1-one

Systemtic Name: (2S)-2-(3,4-dimethylphenoxy)-1-(4-ethylpiperazin-4-ium-1-yl)butan-1-one Openeye Name: (2S)-2-(3,4-dimethylphenoxy)-1-(4-ethylpiperazin-4-ium-1-yl)butan-1-one CAS Name: (2S)-2-(3,4-dimethylphenoxy)-1-(4-ethyl-1-piperazin-4-iumyl)-1-butanone IUPAC Name: (2S)-2-(3,4-dimethylphenoxy)-1-(4-ethylpiperazin-4-ium-1-yl)butan-1-one Traditional Name: (2S)-2-(3,4-dimethylphenoxy)-1-(4-ethylpiperazin-4-ium-1-yl)butan-1-one Formula: C18H29N2O2+ MolecularWeight: 305.43506

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)N1CC[NH+](CC1)CC)OC2=CC(=C(C=C2)C)C

Isomeric SMILES

CC[C@@H](C(=O)N1CC[NH+](CC1)CC)OC2=CC(=C(C=C2)C)C

InChI

InChI=1S/C18H28N2O2/c1-5-17(22-16-8-7-14(3)15(4)13-16)18(21)20-11-9-19(6-2)10-12-20/h7-8,13,17H,5-6,9-12H2,1-4H3/p+1/t17-/m0/s1