(3R)-3-[2-oxidanylidene-2-(4-thiomorpholin-4-ium-4-ylpiperidin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)piperazin-4-ium-2-one

Systemtic Name: (3R)-3-[2-oxidanylidene-2-(4-thiomorpholin-4-ium-4-ylpiperidin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)piperazin-4-ium-2-one Openeye Name: (3R)-3-[2-oxo-2-(4-thiomorpholin-4-ium-4-yl-1-piperidyl)ethyl]-4-(3-pyridylmethyl)piperazin-4-ium-2-one CAS Name: (3R)-3-[2-oxo-2-[4-(4-thiomorpholin-4-iumyl)-1-piperidinyl]ethyl]-4-(3-pyridinylmethyl)-2-piperazin-4-iumone IUPAC Name: (3R)-3-[2-oxo-2-(4-thiomorpholin-4-ium-4-ylpiperidin-1-yl)ethyl]-4-(pyridin-3-ylmethyl)piperazin-4-ium-2-one Traditional Name: (3R)-3-[2-keto-2-(4-thiomorpholin-4-ium-4-ylpiperidino)ethyl]-4-(3-pyridylmethyl)piperazin-4-ium-2-one Formula: C21H33N5O2S+2 MolecularWeight: 419.58402

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1[NH+]2CCSCC2)C(=O)CC3C(=O)NCC[NH+]3CC4=CN=CC=C4

Isomeric SMILES

C1CN(CCC1[NH+]2CCSCC2)C(=O)C[C@@H]3C(=O)NCC[NH+]3CC4=CN=CC=C4

InChI

InChI=1S/C21H31N5O2S/c27-20(25-7-3-18(4-8-25)24-10-12-29-13-11-24)14-19-21(28)23-6-9-26(19)16-17-2-1-5-22-15-17/h1-2,5,15,18-19H,3-4,6-14,16H2,(H,23,28)/p+2/t19-/m1/s1