2-[[4-[5-(3-methoxyphenyl)-2-pyridin-4-yl-pyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]-1,3-benzothiazole

Systemtic Name: 2-[[4-[5-(3-methoxyphenyl)-2-pyridin-4-yl-pyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]-1,3-benzothiazole Openeye Name: 2-[[4-[5-(3-methoxyphenyl)-2-(4-pyridyl)pyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]-1,3-benzothiazole CAS Name: 2-[[4-[5-(3-methoxyphenyl)-2-pyridin-4-yl-4-pyrimidinyl]-1-piperidin-1-iumyl]methyl]-1,3-benzothiazole IUPAC Name: 2-[[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]-1,3-benzothiazole Traditional Name: 2-[[4-[5-(3-methoxyphenyl)-2-(4-pyridyl)pyrimidin-4-yl]piperidin-1-ium-1-yl]methyl]-1,3-benzothiazole Formula: C29H28N5OS+ MolecularWeight: 494.63052

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)C2=CN=C(N=C2C3CC[NH+](CC3)CC4=NC5=CC=CC=C5S4)C6=CC=NC=C6

Isomeric SMILES

COC1=CC=CC(=C1)C2=CN=C(N=C2C3CC[NH+](CC3)CC4=NC5=CC=CC=C5S4)C6=CC=NC=C6

InChI

InChI=1S/C29H27N5OS/c1-35-23-6-4-5-22(17-23)24-18-31-29(21-9-13-30-14-10-21)33-28(24)20-11-15-34(16-12-20)19-27-32-25-7-2-3-8-26(25)36-27/h2-10,13-14,17-18,20H,11-12,15-16,19H2,1H3/p+1