methyl 1-[(2S)-2-oxidanyl-3-[3-[(3-oxidanylidenepiperazin-1-ium-1-yl)methyl]phenoxy]propyl]piperidin-1-ium-4-carboxylate

Systemtic Name: methyl 1-[(2S)-2-oxidanyl-3-[3-[(3-oxidanylidenepiperazin-1-ium-1-yl)methyl]phenoxy]propyl]piperidin-1-ium-4-carboxylate Openeye Name: methyl 1-[(2S)-2-hydroxy-3-[3-[(3-oxopiperazin-1-ium-1-yl)methyl]phenoxy]propyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[(2S)-2-hydroxy-3-[3-[(3-oxo-1-piperazin-1-iumyl)methyl]phenoxy]propyl]-4-piperidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 1-[(2S)-2-hydroxy-3-[3-[(3-oxopiperazin-1-ium-1-yl)methyl]phenoxy]propyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[(2S)-2-hydroxy-3-[3-[(3-ketopiperazin-1-ium-1-yl)methyl]phenoxy]propyl]piperidin-1-ium-4-carboxylic acid methyl ester Formula: C21H33N3O5+2 MolecularWeight: 407.50382

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC[NH+](CC1)CC(COC2=CC=CC(=C2)C[NH+]3CCNC(=O)C3)O

Isomeric SMILES

COC(=O)C1CC[NH+](CC1)C[C@@H](COC2=CC=CC(=C2)C[NH+]3CCNC(=O)C3)O

InChI

InChI=1S/C21H31N3O5/c1-28-21(27)17-5-8-23(9-6-17)13-18(25)15-29-19-4-2-3-16(11-19)12-24-10-7-22-20(26)14-24/h2-4,11,17-18,25H,5-10,12-15H2,1H3,(H,22,26)/p+2/t18-/m0/s1