methyl 1-[[3-[(2R)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]phenyl]methyl]piperidin-1-ium-4-carboxylate

Systemtic Name: methyl 1-[[3-[(2R)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]phenyl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: methyl 1-[[3-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]phenyl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[3-[(2R)-3-(1-azepan-1-iumyl)-2-hydroxypropoxy]phenyl]methyl]-4-piperidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 1-[[3-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[3-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]benzyl]piperidin-1-ium-4-carboxylic acid methyl ester Formula: C23H38N2O4+2 MolecularWeight: 406.55882

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC[NH+](CC1)CC2=CC(=CC=C2)OCC(C[NH+]3CCCCCC3)O

Isomeric SMILES

COC(=O)C1CC[NH+](CC1)CC2=CC(=CC=C2)OC[C@@H](C[NH+]3CCCCCC3)O

InChI

InChI=1S/C23H36N2O4/c1-28-23(27)20-9-13-25(14-10-20)16-19-7-6-8-22(15-19)29-18-21(26)17-24-11-4-2-3-5-12-24/h6-8,15,20-21,26H,2-5,9-14,16-18H2,1H3/p+2/t21-/m1/s1