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

Systemtic Name: ethyl 1-[[3-[(2R)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]phenyl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C24H40N2O4+2 MolecularWeight: 420.5854

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H38N2O4/c1-2-29-24(28)21-10-14-26(15-11-21)17-20-8-7-9-23(16-20)30-19-22(27)18-25-12-5-3-4-6-13-25/h7-9,16,21-22,27H,2-6,10-15,17-19H2,1H3/p+2/t22-/m1/s1