N-(4-methylsulfanylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-(4-methylsulfanylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]ethanamide Openeye Name: N-(4-methylsulfanylphenyl)-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]acetamide CAS Name: N-[4-(methylthio)phenyl]-2-[4-(8-nitro-5-isoquinolinyl)-1-piperazin-1-iumyl]acetamide IUPAC Name: N-(4-methylsulfanylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]acetamide Traditional Name: N-[4-(methylthio)phenyl]-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]acetamide Formula: C22H24N5O3S+ MolecularWeight: 438.52266

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)NC(=O)C[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CSC1=CC=C(C=C1)NC(=O)C[NH+]2CCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H23N5O3S/c1-31-17-4-2-16(3-5-17)24-22(28)15-25-10-12-26(13-11-25)20-6-7-21(27(29)30)19-14-23-9-8-18(19)20/h2-9,14H,10-13,15H2,1H3,(H,24,28)/p+1