7,8-dimethoxy-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole

Systemtic Name: 7,8-dimethoxy-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole Openeye Name: 7,8-dimethoxy-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole CAS Name: 7,8-dimethoxy-4-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-5H-pyrimido[5,4-b]indole IUPAC Name: 7,8-dimethoxy-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole Traditional Name: 7,8-dimethoxy-4-(4-pyridin-1-ium-2-ylpiperazino)-5H-pyrimid[5,4-b]indole Formula: C21H23N6O2+ MolecularWeight: 391.44632

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)C3=C(N2)C(=NC=N3)N4CCN(CC4)C5=CC=CC=[NH+]5)OC

Isomeric SMILES

COC1=C(C=C2C(=C1)C3=C(N2)C(=NC=N3)N4CCN(CC4)C5=CC=CC=[NH+]5)OC

InChI

InChI=1S/C21H22N6O2/c1-28-16-11-14-15(12-17(16)29-2)25-20-19(14)23-13-24-21(20)27-9-7-26(8-10-27)18-5-3-4-6-22-18/h3-6,11-13,25H,7-10H2,1-2H3/p+1