N-[4-[[(3R,4R)-4-(azepan-1-ium-1-yl)-3-oxidanyl-piperidin-1-ium-1-yl]methyl]phenyl]ethanamide

Systemtic Name: N-[4-[[(3R,4R)-4-(azepan-1-ium-1-yl)-3-oxidanyl-piperidin-1-ium-1-yl]methyl]phenyl]ethanamide Openeye Name: N-[4-[[(3R,4R)-4-(azepan-1-ium-1-yl)-3-hydroxy-piperidin-1-ium-1-yl]methyl]phenyl]acetamide CAS Name: N-[4-[[(3R,4R)-4-(1-azepan-1-iumyl)-3-hydroxy-1-piperidin-1-iumyl]methyl]phenyl]acetamide IUPAC Name: N-[4-[[(3R,4R)-4-(azepan-1-ium-1-yl)-3-hydroxypiperidin-1-ium-1-yl]methyl]phenyl]acetamide Traditional Name: N-[4-[[(3R,4R)-4-(azepan-1-ium-1-yl)-3-hydroxy-piperidin-1-ium-1-yl]methyl]phenyl]acetamide Formula: C20H33N3O2+2 MolecularWeight: 347.49492

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)C[NH+]2CCC(C(C2)O)[NH+]3CCCCCC3

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)C[NH+]2CC[C@H]([C@@H](C2)O)[NH+]3CCCCCC3

InChI

InChI=1S/C20H31N3O2/c1-16(24)21-18-8-6-17(7-9-18)14-22-13-10-19(20(25)15-22)23-11-4-2-3-5-12-23/h6-9,19-20,25H,2-5,10-15H2,1H3,(H,21,24)/p+2/t19-,20-/m1/s1