(2-methylsulfanylphenyl)-[7-[(4-phenylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

Systemtic Name: (2-methylsulfanylphenyl)-[7-[(4-phenylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone Openeye Name: (2-methylsulfanylphenyl)-[7-[(4-phenylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone CAS Name: [2-(methylthio)phenyl]-[7-[(4-phenyl-1-piperazin-1-iumyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone IUPAC Name: (2-methylsulfanylphenyl)-[7-[(4-phenylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone Traditional Name: [2-(methylthio)phenyl]-[7-[(4-phenylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone Formula: C28H32N3O2S+ MolecularWeight: 474.63758

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC=C1C(=O)N2CCOC3=C(C2)C=C(C=C3)C[NH+]4CCN(CC4)C5=CC=CC=C5

Isomeric SMILES

CSC1=CC=CC=C1C(=O)N2CCOC3=C(C2)C=C(C=C3)C[NH+]4CCN(CC4)C5=CC=CC=C5

InChI

InChI=1S/C28H31N3O2S/c1-34-27-10-6-5-9-25(27)28(32)31-17-18-33-26-12-11-22(19-23(26)21-31)20-29-13-15-30(16-14-29)24-7-3-2-4-8-24/h2-12,19H,13-18,20-21H2,1H3/p+1