(2S)-2-(2-chloranyl-5-methyl-phenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butan-1-one

Systemtic Name: (2S)-2-(2-chloranyl-5-methyl-phenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butan-1-one Openeye Name: (2S)-2-(2-chloro-5-methyl-phenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butan-1-one CAS Name: (2S)-2-(2-chloro-5-methylphenoxy)-1-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-1-butanone IUPAC Name: (2S)-2-(2-chloro-5-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butan-1-one Traditional Name: (2S)-2-(2-chloro-5-methyl-phenoxy)-1-(4-pyridin-1-ium-2-ylpiperazino)butan-1-one Formula: C20H25ClN3O2+ MolecularWeight: 374.8844

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)N1CCN(CC1)C2=CC=CC=[NH+]2)OC3=C(C=CC(=C3)C)Cl

Isomeric SMILES

CC[C@@H](C(=O)N1CCN(CC1)C2=CC=CC=[NH+]2)OC3=C(C=CC(=C3)C)Cl

InChI

InChI=1S/C20H24ClN3O2/c1-3-17(26-18-14-15(2)7-8-16(18)21)20(25)24-12-10-23(11-13-24)19-6-4-5-9-22-19/h4-9,14,17H,3,10-13H2,1-2H3/p+1/t17-/m0/s1