1-[7-(1-methyl-4-oxidanyl-piperidin-1-ium-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylsulfanyl-ethanone

Systemtic Name: 1-[7-(1-methyl-4-oxidanyl-piperidin-1-ium-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylsulfanyl-ethanone Openeye Name: 1-[7-(4-hydroxy-1-methyl-piperidin-1-ium-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylsulfanyl-ethanone CAS Name: 1-[7-(4-hydroxy-1-methyl-4-piperidin-1-iumyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(phenylthio)ethanone IUPAC Name: 1-[7-(4-hydroxy-1-methylpiperidin-1-ium-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylsulfanylethanone Traditional Name: 1-[7-(4-hydroxy-1-methyl-piperidin-1-ium-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(phenylthio)ethanone Formula: C23H29N2O3S+ MolecularWeight: 413.55296

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCC(CC1)(C2=CC3=C(C=C2)OCCN(C3)C(=O)CSC4=CC=CC=C4)O

Isomeric SMILES

C[NH+]1CCC(CC1)(C2=CC3=C(C=C2)OCCN(C3)C(=O)CSC4=CC=CC=C4)O

InChI

InChI=1S/C23H28N2O3S/c1-24-11-9-23(27,10-12-24)19-7-8-21-18(15-19)16-25(13-14-28-21)22(26)17-29-20-5-3-2-4-6-20/h2-8,15,27H,9-14,16-17H2,1H3/p+1