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

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

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24ClN3O2/c1-16-15-17(21)7-8-18(16)26-14-4-6-20(25)24-12-10-23(11-13-24)19-5-2-3-9-22-19/h2-3,5,7-9,15H,4,6,10-14H2,1H3/p+1