3-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one

Systemtic Name: 3-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one Openeye Name: 3-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one CAS Name: 3-[(3R)-1-[[4-(methylthio)phenyl]methyl]-3-piperidin-1-iumyl]-1-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-1-propanone IUPAC Name: 3-[(3R)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one Traditional Name: 3-[(3R)-1-[4-(methylthio)benzyl]piperidin-1-ium-3-yl]-1-(4-pyridin-1-ium-2-ylpiperazino)propan-1-one Formula: C25H36N4OS+2 MolecularWeight: 440.64454

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C[NH+]2CCCC(C2)CCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CSC1=CC=C(C=C1)C[NH+]2CCC[C@@H](C2)CCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C25H34N4OS/c1-31-23-10-7-22(8-11-23)20-27-14-4-5-21(19-27)9-12-25(30)29-17-15-28(16-18-29)24-6-2-3-13-26-24/h2-3,6-8,10-11,13,21H,4-5,9,12,14-20H2,1H3/p+2/t21-/m1/s1