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

Systemtic Name: (4-methylsulfanylphenyl)-[7-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone Openeye Name: (4-methylsulfanylphenyl)-[7-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone CAS Name: [4-(methylthio)phenyl]-[7-[[4-(2-pyridin-1-iumyl)-1-piperazinyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone IUPAC Name: (4-methylsulfanylphenyl)-[7-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone Traditional Name: [4-(methylthio)phenyl]-[7-[(4-pyridin-1-ium-2-ylpiperazino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone Formula: C27H31N4O2S+ MolecularWeight: 475.62564

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(=O)N2CCOC3=C(C2)C=C(C=C3)CN4CCN(CC4)C5=CC=CC=[NH+]5

Isomeric SMILES

CSC1=CC=C(C=C1)C(=O)N2CCOC3=C(C2)C=C(C=C3)CN4CCN(CC4)C5=CC=CC=[NH+]5

InChI

InChI=1S/C27H30N4O2S/c1-34-24-8-6-22(7-9-24)27(32)31-16-17-33-25-10-5-21(18-23(25)20-31)19-29-12-14-30(15-13-29)26-4-2-3-11-28-26/h2-11,18H,12-17,19-20H2,1H3/p+1