2-[4-[[2-(5-bromanyl-2-methoxy-phenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]pyridine-4-carbonitrile

Systemtic Name: 2-[4-[[2-(5-bromanyl-2-methoxy-phenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]pyridine-4-carbonitrile Openeye Name: 2-[4-[[2-(5-bromo-2-methoxy-phenyl)thiazol-4-yl]methyl]piperazin-4-ium-1-yl]pyridine-4-carbonitrile CAS Name: 2-[4-[[2-(5-bromo-2-methoxyphenyl)-4-thiazolyl]methyl]-1-piperazin-4-iumyl]-4-pyridinecarbonitrile IUPAC Name: 2-[4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]pyridine-4-carbonitrile Traditional Name: 2-[4-[[2-(5-bromo-2-methoxy-phenyl)thiazol-4-yl]methyl]piperazin-4-ium-1-yl]isonicotinonitrile Formula: C21H21BrN5OS+ MolecularWeight: 471.39334

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Br)C2=NC(=CS2)C[NH+]3CCN(CC3)C4=NC=CC(=C4)C#N

Isomeric SMILES

COC1=C(C=C(C=C1)Br)C2=NC(=CS2)C[NH+]3CCN(CC3)C4=NC=CC(=C4)C#N

InChI

InChI=1S/C21H20BrN5OS/c1-28-19-3-2-16(22)11-18(19)21-25-17(14-29-21)13-26-6-8-27(9-7-26)20-10-15(12-23)4-5-24-20/h2-5,10-11,14H,6-9,13H2,1H3/p+1