[2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-1-ium-3-yl]methyl-(thian-4-yl)azanium

Systemtic Name: [2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-1-ium-3-yl]methyl-(thian-4-yl)azanium Openeye Name: [2-[4-(o-tolyl)piperazin-1-yl]pyridin-1-ium-3-yl]methyl-tetrahydrothiopyran-4-yl-ammonium CAS Name: [2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridin-1-iumyl]methyl-(4-thianyl)ammonium IUPAC Name: [2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-1-ium-3-yl]methyl-(thian-4-yl)azanium Traditional Name: [2-[4-(o-tolyl)piperazino]pyridin-1-ium-3-yl]methyl-tetrahydrothiopyran-4-yl-ammonium Formula: C22H32N4S+2 MolecularWeight: 384.58128

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2CCN(CC2)C3=C(C=CC=[NH+]3)C[NH2+]C4CCSCC4

Isomeric SMILES

CC1=CC=CC=C1N2CCN(CC2)C3=C(C=CC=[NH+]3)C[NH2+]C4CCSCC4

InChI

InChI=1S/C22H30N4S/c1-18-5-2-3-7-21(18)25-11-13-26(14-12-25)22-19(6-4-10-23-22)17-24-20-8-15-27-16-9-20/h2-7,10,20,24H,8-9,11-17H2,1H3/p+2