4-[[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-(1-phenyl-4-pyrazolo[3,4-d]pyrimidinyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C24H24N7+ MolecularWeight: 410.49426

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C2=NC=NC3=C2C=NN3C4=CC=CC=C4)CC5=CC=C(C=C5)C#N

Isomeric SMILES

C1C[NH+](CCN(C1)C2=NC=NC3=C2C=NN3C4=CC=CC=C4)CC5=CC=C(C=C5)C#N

InChI

InChI=1S/C24H23N7/c25-15-19-7-9-20(10-8-19)17-29-11-4-12-30(14-13-29)23-22-16-28-31(24(22)27-18-26-23)21-5-2-1-3-6-21/h1-3,5-10,16,18H,4,11-14,17H2/p+1