[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromanyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone

Systemtic Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromanyl-2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone Openeye Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-isopropylphenyl)-4-quinolyl]methanone CAS Name: [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-[6-bromo-2-(4-propan-2-ylphenyl)-4-quinolinyl]methanone IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-propan-2-ylphenyl)quinolin-4-yl]methanone Traditional Name: (6-bromo-2-p-cumenyl-4-quinolyl)-(4-piperonylpiperazin-4-ium-1-yl)methanone Formula: C31H31BrN3O3+ MolecularWeight: 573.50014

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)N4CC[NH+](CC4)CC5=CC6=C(C=C5)OCO6

Isomeric SMILES

CC(C)C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)N4CC[NH+](CC4)CC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C31H30BrN3O3/c1-20(2)22-4-6-23(7-5-22)28-17-26(25-16-24(32)8-9-27(25)33-28)31(36)35-13-11-34(12-14-35)18-21-3-10-29-30(15-21)38-19-37-29/h3-10,15-17,20H,11-14,18-19H2,1-2H3/p+1