6-(azepan-1-yl)-1-phenyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidin-1-ium

Systemtic Name: 6-(azepan-1-yl)-1-phenyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidin-1-ium Openeye Name: 6-(azepan-1-yl)-1-phenyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidin-1-ium CAS Name: 6-(1-azepanyl)-1-phenyl-4-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-2H-pyrazolo[3,4-d]pyrimidin-1-ium IUPAC Name: 6-(azepan-1-yl)-1-phenyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidin-1-ium Traditional Name: 6-(azepan-1-yl)-1-phenyl-4-(4-pyridin-1-ium-2-ylpiperazino)-2H-pyrazolo[3,4-d]pyrimidin-1-ium Formula: C26H32N8+2 MolecularWeight: 456.58588

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=NC3=[N+](NC=C3C(=N2)N4CCN(CC4)C5=CC=CC=[NH+]5)C6=CC=CC=C6

Isomeric SMILES

C1CCCN(CC1)C2=NC3=[N+](NC=C3C(=N2)N4CCN(CC4)C5=CC=CC=[NH+]5)C6=CC=CC=C6

InChI

InChI=1S/C26H30N8/c1-2-9-15-33(14-8-1)26-29-24(32-18-16-31(17-19-32)23-12-6-7-13-27-23)22-20-28-34(25(22)30-26)21-10-4-3-5-11-21/h3-7,10-13,20H,1-2,8-9,14-19H2/p+2