2-[4-[(2-bromanyl-4,5-dimethoxy-phenyl)methyl]piperazin-4-ium-1-yl]pyrimidine

Systemtic Name: 2-[4-[(2-bromanyl-4,5-dimethoxy-phenyl)methyl]piperazin-4-ium-1-yl]pyrimidine Openeye Name: 2-[4-[(2-bromo-4,5-dimethoxy-phenyl)methyl]piperazin-4-ium-1-yl]pyrimidine CAS Name: 2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-piperazin-4-iumyl]pyrimidine IUPAC Name: 2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]pyrimidine Traditional Name: 2-[4-(2-bromo-4,5-dimethoxy-benzyl)piperazin-4-ium-1-yl]pyrimidine Formula: C17H22BrN4O2+ MolecularWeight: 394.28618

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C[NH+]2CCN(CC2)C3=NC=CC=N3)Br)OC

Isomeric SMILES

COC1=C(C=C(C(=C1)C[NH+]2CCN(CC2)C3=NC=CC=N3)Br)OC

InChI

InChI=1S/C17H21BrN4O2/c1-23-15-10-13(14(18)11-16(15)24-2)12-21-6-8-22(9-7-21)17-19-4-3-5-20-17/h3-5,10-11H,6-9,12H2,1-2H3/p+1