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

Systemtic Name: methyl 4-[[(3S,4S)-3-oxidanyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrrolidin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(3S,4S)-3-hydroxy-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrrolidin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[(3S,4S)-3-hydroxy-4-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-1-pyrrolidin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(3S,4S)-3-hydroxy-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrrolidin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[(3S,4S)-3-hydroxy-4-(4-pyridin-1-ium-2-ylpiperazino)pyrrolidin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C22H30N4O3+2 MolecularWeight: 398.4986

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H28N4O3/c1-29-22(28)18-7-5-17(6-8-18)14-24-15-19(20(27)16-24)25-10-12-26(13-11-25)21-4-2-3-9-23-21/h2-9,19-20,27H,10-16H2,1H3/p+2/t19-,20-/m0/s1