1-[4-[[(3R,4R)-3-oxidanyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)piperidin-1-ium-1-yl]methyl]thiophen-2-yl]ethanone

Systemtic Name: 1-[4-[[(3R,4R)-3-oxidanyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)piperidin-1-ium-1-yl]methyl]thiophen-2-yl]ethanone Openeye Name: 1-[4-[[(3R,4R)-3-hydroxy-4-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)piperidin-1-ium-1-yl]methyl]-2-thienyl]ethanone CAS Name: 1-[4-[[(3R,4R)-3-hydroxy-4-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]-1-piperidin-1-iumyl]methyl]-2-thiophenyl]ethanone IUPAC Name: 1-[4-[[(3R,4R)-3-hydroxy-4-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)piperidin-1-ium-1-yl]methyl]thiophen-2-yl]ethanone Traditional Name: 1-[4-[[(3R,4R)-3-hydroxy-4-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)piperidin-1-ium-1-yl]methyl]-2-thienyl]ethanone Formula: C21H31N4O2S+3 MolecularWeight: 403.56144

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC(=CS1)C[NH+]2CCC(C(C2)O)[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CC(=O)C1=CC(=CS1)C[NH+]2CC[C@H]([C@@H](C2)O)[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C21H28N4O2S/c1-16(26)20-12-17(15-28-20)13-23-7-5-18(19(27)14-23)24-8-10-25(11-9-24)21-4-2-3-6-22-21/h2-4,6,12,15,18-19,27H,5,7-11,13-14H2,1H3/p+3/t18-,19-/m1/s1