1-adamantyl-[[2-(4-ethanoylpiperazin-1-yl)-7-methylsulfanyl-quinolin-3-yl]methyl]azanium

Systemtic Name: 1-adamantyl-[[2-(4-ethanoylpiperazin-1-yl)-7-methylsulfanyl-quinolin-3-yl]methyl]azanium Openeye Name: [2-(4-acetylpiperazin-1-yl)-7-methylsulfanyl-3-quinolyl]methyl-(1-adamantyl)ammonium CAS Name: [2-(4-acetyl-1-piperazinyl)-7-(methylthio)-3-quinolinyl]methyl-(1-adamantyl)ammonium IUPAC Name: [2-(4-acetylpiperazin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl-(1-adamantyl)azanium Traditional Name: [2-(4-acetylpiperazino)-7-(methylthio)-3-quinolyl]methyl-(1-adamantyl)ammonium Formula: C27H37N4OS+ MolecularWeight: 465.67388

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CCN(CC1)C2=C(C=C3C=CC(=CC3=N2)SC)C[NH2+]C45CC6CC(C4)CC(C6)C5

Isomeric SMILES

CC(=O)N1CCN(CC1)C2=C(C=C3C=CC(=CC3=N2)SC)C[NH2+]C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C27H36N4OS/c1-18(32)30-5-7-31(8-6-30)26-23(12-22-3-4-24(33-2)13-25(22)29-26)17-28-27-14-19-9-20(15-27)11-21(10-19)16-27/h3-4,12-13,19-21,28H,5-11,14-17H2,1-2H3/p+1