3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one

Systemtic Name: 3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one Openeye Name: 3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one CAS Name: 3-[(3,4-dichlorophenyl)methylthio]-1-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-1-propanone IUPAC Name: 3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one Traditional Name: 3-[(3,4-dichlorobenzyl)thio]-1-(4-pyridin-1-ium-2-ylpiperazino)propan-1-one Formula: C19H22Cl2N3OS+ MolecularWeight: 411.36848

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)CCSCC3=CC(=C(C=C3)Cl)Cl

Isomeric SMILES

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)CCSCC3=CC(=C(C=C3)Cl)Cl

InChI

InChI=1S/C19H21Cl2N3OS/c20-16-5-4-15(13-17(16)21)14-26-12-6-19(25)24-10-8-23(9-11-24)18-3-1-2-7-22-18/h1-5,7,13H,6,8-12,14H2/p+1