3-[4-[(4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 3-[4-[(4-oxidanylidene-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 3-[4-[(4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 3-[[4-[(4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 3-[4-[(4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 3-[4-[(4-keto-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C20H21N5O3S+2 MolecularWeight: 411.47744

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC(=O)[N+]3=CC=CC=C3N2)S(=O)(=O)C4=CC=CC(=C4)C#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC(=O)[N+]3=CC=CC=C3N2)S(=O)(=O)C4=CC=CC(=C4)C#N

InChI

InChI=1S/C20H19N5O3S/c21-14-16-4-3-5-18(12-16)29(27,28)24-10-8-23(9-11-24)15-17-13-20(26)25-7-2-1-6-19(25)22-17/h1-7,12-13H,8-11,15H2/p+2