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

Systemtic Name: (3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)piperidin-1-ium-3-ol Openeye Name: (3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)piperidin-1-ium-3-ol CAS Name: (3R,4R)-1-[[3-(methylthio)phenyl]methyl]-4-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]-3-piperidin-1-iumol IUPAC Name: (3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)piperidin-1-ium-3-ol Traditional Name: (3R,4R)-1-[3-(methylthio)benzyl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)piperidin-1-ium-3-ol Formula: C22H33N4OS+3 MolecularWeight: 401.58862

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC(=C1)C[NH+]2CCC(C(C2)O)[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CSC1=CC=CC(=C1)C[NH+]2CC[C@H]([C@@H](C2)O)[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C22H30N4OS/c1-28-19-6-4-5-18(15-19)16-24-10-8-20(21(27)17-24)25-11-13-26(14-12-25)22-7-2-3-9-23-22/h2-7,9,15,20-21,27H,8,10-14,16-17H2,1H3/p+3/t20-,21-/m1/s1