(2S)-2-(4-chloranyl-3-methyl-phenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butan-1-one

Systemtic Name: (2S)-2-(4-chloranyl-3-methyl-phenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butan-1-one Openeye Name: (2S)-2-(4-chloro-3-methyl-phenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butan-1-one CAS Name: (2S)-2-(4-chloro-3-methylphenoxy)-1-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-1-butanone IUPAC Name: (2S)-2-(4-chloro-3-methylphenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butan-1-one Traditional Name: (2S)-2-(4-chloro-3-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=CC(=C(C=C3)Cl)C

Isomeric SMILES

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

InChI

InChI=1S/C20H24ClN3O2/c1-3-18(26-16-7-8-17(21)15(2)14-16)20(25)24-12-10-23(11-13-24)19-6-4-5-9-22-19/h4-9,14,18H,3,10-13H2,1-2H3/p+1/t18-/m0/s1