3,5,6-tris(chloranyl)-4-[4-(diphenylmethyl)piperazin-4-ium-1-yl]pyridine-2-carboxylate

Systemtic Name: 3,5,6-tris(chloranyl)-4-[4-(diphenylmethyl)piperazin-4-ium-1-yl]pyridine-2-carboxylate Openeye Name: 4-(4-benzhydrylpiperazin-4-ium-1-yl)-3,5,6-trichloro-pyridine-2-carboxylate CAS Name: 3,5,6-trichloro-4-[4-(diphenylmethyl)-1-piperazin-4-iumyl]-2-pyridinecarboxylate IUPAC Name: 4-(4-benzhydrylpiperazin-4-ium-1-yl)-3,5,6-trichloropyridine-2-carboxylate Traditional Name: 4-(4-benzhydrylpiperazin-4-ium-1-yl)-3,5,6-trichloro-picolinate Formula: C23H20Cl3N3O2 MolecularWeight: 476.7828

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1C(C2=CC=CC=C2)C3=CC=CC=C3)C4=C(C(=NC(=C4Cl)Cl)C(=O)[O-])Cl

Isomeric SMILES

C1CN(CC[NH+]1C(C2=CC=CC=C2)C3=CC=CC=C3)C4=C(C(=NC(=C4Cl)Cl)C(=O)[O-])Cl

InChI

InChI=1S/C23H20Cl3N3O2/c24-17-19(23(30)31)27-22(26)18(25)21(17)29-13-11-28(12-14-29)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,20H,11-14H2,(H,30,31)