4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-8-bromanyl-5H-pyrimido[5,4-b]indole

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-8-bromanyl-5H-pyrimido[5,4-b]indole Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-8-bromo-5H-pyrimido[5,4-b]indole CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-8-bromo-5H-pyrimido[5,4-b]indole IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-8-bromo-5H-pyrimido[5,4-b]indole Traditional Name: 8-bromo-4-(4-piperonylpiperazin-4-ium-1-yl)-5H-pyrimid[5,4-b]indole Formula: C22H21BrN5O2+ MolecularWeight: 467.33844

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=NC=NC5=C4NC6=C5C=C(C=C6)Br

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=NC=NC5=C4NC6=C5C=C(C=C6)Br

InChI

InChI=1S/C22H20BrN5O2/c23-15-2-3-17-16(10-15)20-21(26-17)22(25-12-24-20)28-7-5-27(6-8-28)11-14-1-4-18-19(9-14)30-13-29-18/h1-4,9-10,12,26H,5-8,11,13H2/p+1