4-[4-[(7-oxidanylisoquinolin-8-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 4-[4-[(7-oxidanylisoquinolin-8-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 4-[4-[(7-hydroxy-8-isoquinolyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 4-[[4-[(7-hydroxy-8-isoquinolinyl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 4-[4-[(7-hydroxyisoquinolin-8-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 4-[4-[(7-hydroxy-8-isoquinolyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C21H21N4O3S+ MolecularWeight: 409.48144

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=C(C=CC3=C2C=NC=C3)O)S(=O)(=O)C4=CC=C(C=C4)C#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=C(C=CC3=C2C=NC=C3)O)S(=O)(=O)C4=CC=C(C=C4)C#N

InChI

InChI=1S/C21H20N4O3S/c22-13-16-1-4-18(5-2-16)29(27,28)25-11-9-24(10-12-25)15-20-19-14-23-8-7-17(19)3-6-21(20)26/h1-8,14,26H,9-12,15H2/p+1