N-[4-[[(3S,4S)-3-oxidanyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrrolidin-1-ium-1-yl]methyl]phenyl]ethanamide

Systemtic Name: N-[4-[[(3S,4S)-3-oxidanyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrrolidin-1-ium-1-yl]methyl]phenyl]ethanamide Openeye Name: N-[4-[[(3S,4S)-3-hydroxy-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrrolidin-1-ium-1-yl]methyl]phenyl]acetamide CAS Name: N-[4-[[(3S,4S)-3-hydroxy-4-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-1-pyrrolidin-1-iumyl]methyl]phenyl]acetamide IUPAC Name: N-[4-[[(3S,4S)-3-hydroxy-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrrolidin-1-ium-1-yl]methyl]phenyl]acetamide Traditional Name: N-[4-[[(3S,4S)-3-hydroxy-4-(4-pyridin-1-ium-2-ylpiperazino)pyrrolidin-1-ium-1-yl]methyl]phenyl]acetamide Formula: C22H31N5O2+2 MolecularWeight: 397.51384

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)C[NH+]2CC(C(C2)O)N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)C[NH+]2C[C@@H]([C@H](C2)O)N3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C22H29N5O2/c1-17(28)24-19-7-5-18(6-8-19)14-25-15-20(21(29)16-25)26-10-12-27(13-11-26)22-4-2-3-9-23-22/h2-9,20-21,29H,10-16H2,1H3,(H,24,28)/p+2/t20-,21-/m0/s1