dihexadecyl 4-phenyl-2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate dibromide

Systemtic Name: dihexadecyl 4-phenyl-2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate dibromide Openeye Name: dihexadecyl 4-phenyl-2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate dibromide CAS Name: 4-phenyl-2,6-bis(1-pyridin-1-iumylmethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid dihexadecyl ester dibromide IUPAC Name: dihexadecyl 4-phenyl-2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate dibromide Traditional Name: 4-phenyl-2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid dicetyl ester dibromide Formula: C57H87Br2N3O4 MolecularWeight: 1038.12638

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2)C(=O)OCCCCCCCCCCCCCCCC)C[N+]3=CC=CC=C3)C[N+]4=CC=CC=C4.[Br-].[Br-]

Isomeric SMILES

CCCCCCCCCCCCCCCCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2)C(=O)OCCCCCCCCCCCCCCCC)C[N+]3=CC=CC=C3)C[N+]4=CC=CC=C4.[Br-].[Br-]

InChI

InChI=1S/C57H86N3O4.2BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-38-46-63-56(61)54-51(48-59-42-34-30-35-43-59)58-52(49-60-44-36-31-37-45-60)55(53(54)50-40-32-29-33-41-50)57(62)64-47-39-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h29-37,40-45,53H,3-28,38-39,46-49H2,1-2H3;2*1H/q+1;;/p-1