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

Systemtic Name: methyl 1-[(2S)-3-[3-(azepan-1-ium-1-ylmethyl)phenoxy]-2-oxidanyl-propyl]piperidin-1-ium-4-carboxylate Openeye Name: methyl 1-[(2S)-3-[3-(azepan-1-ium-1-ylmethyl)phenoxy]-2-hydroxy-propyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[(2S)-3-[3-(1-azepan-1-iumylmethyl)phenoxy]-2-hydroxypropyl]-4-piperidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 1-[(2S)-3-[3-(azepan-1-ium-1-ylmethyl)phenoxy]-2-hydroxypropyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[(2S)-3-[3-(azepan-1-ium-1-ylmethyl)phenoxy]-2-hydroxy-propyl]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)CC(COC2=CC=CC(=C2)C[NH+]3CCCCCC3)O

Isomeric SMILES

COC(=O)C1CC[NH+](CC1)C[C@@H](COC2=CC=CC(=C2)C[NH+]3CCCCCC3)O

InChI

InChI=1S/C23H36N2O4/c1-28-23(27)20-9-13-25(14-10-20)17-21(26)18-29-22-8-6-7-19(15-22)16-24-11-4-2-3-5-12-24/h6-8,15,20-21,26H,2-5,9-14,16-18H2,1H3/p+2/t21-/m0/s1