[6-(oxan-4-ylmethylamino)pyridin-1-ium-3-yl]-[(4S)-4-phenylazepan-1-yl]methanone

Systemtic Name: [6-(oxan-4-ylmethylamino)pyridin-1-ium-3-yl]-[(4S)-4-phenylazepan-1-yl]methanone Openeye Name: [(4S)-4-phenylazepan-1-yl]-[6-(tetrahydropyran-4-ylmethylamino)pyridin-1-ium-3-yl]methanone CAS Name: [6-(4-oxanylmethylamino)-3-pyridin-1-iumyl]-[(4S)-4-phenyl-1-azepanyl]methanone IUPAC Name: [6-(oxan-4-ylmethylamino)pyridin-1-ium-3-yl]-[(4S)-4-phenylazepan-1-yl]methanone Traditional Name: [(4S)-4-phenylazepan-1-yl]-[6-(tetrahydropyran-4-ylmethylamino)pyridin-1-ium-3-yl]methanone Formula: C24H32N3O2+ MolecularWeight: 394.52978

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC(CCN(C1)C(=O)C2=C[NH+]=C(C=C2)NCC3CCOCC3)C4=CC=CC=C4

Isomeric SMILES

C1C[C@@H](CCN(C1)C(=O)C2=C[NH+]=C(C=C2)NCC3CCOCC3)C4=CC=CC=C4

InChI

InChI=1S/C24H31N3O2/c28-24(27-13-4-7-21(10-14-27)20-5-2-1-3-6-20)22-8-9-23(26-18-22)25-17-19-11-15-29-16-12-19/h1-3,5-6,8-9,18-19,21H,4,7,10-17H2,(H,25,26)/p+1/t21-/m0/s1