4-[[4-(4-bromanyl-3,5-dimethoxy-phenyl)carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(4-bromanyl-3,5-dimethoxy-phenyl)carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(4-bromo-3,5-dimethoxy-benzoyl)piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[(4-bromo-3,5-dimethoxyphenyl)-oxomethyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(4-bromo-3,5-dimethoxy-benzoyl)piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C21H23BrN3O3+ MolecularWeight: 445.32962

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1Br)OC)C(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)C#N

Isomeric SMILES

COC1=CC(=CC(=C1Br)OC)C(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C21H22BrN3O3/c1-27-18-11-17(12-19(28-2)20(18)22)21(26)25-9-7-24(8-10-25)14-16-5-3-15(13-23)4-6-16/h3-6,11-12H,7-10,14H2,1-2H3/p+1