bis(4-oxidanylidene-4-pentadecoxy-2-pentadecoxycarbonyl-butyl) 2,6-dimethyl-4-(1-methylpyridin-1-ium-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate iodide

Systemtic Name: bis(4-oxidanylidene-4-pentadecoxy-2-pentadecoxycarbonyl-butyl) 2,6-dimethyl-4-(1-methylpyridin-1-ium-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate iodide Openeye Name: bis(4-oxo-4-pentadecoxy-2-pentadecoxycarbonyl-butyl) 2,6-dimethyl-4-(1-methylpyridin-1-ium-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate iodide CAS Name: 2,6-dimethyl-4-(1-methyl-3-pyridin-1-iumyl)-1,4-dihydropyridine-3,5-dicarboxylic acid bis[4-oxo-2-[oxo(pentadecoxy)methyl]-4-pentadecoxybutyl] ester iodide IUPAC Name: bis(4-oxo-4-pentadecoxy-2-pentadecoxycarbonylbutyl) 2,6-dimethyl-4-(1-methylpyridin-1-ium-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate iodide Traditional Name: 2,6-dimethyl-4-(1-methylpyridin-1-ium-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid bis(4-keto-4-pentadecoxy-2-pentadecoxycarbonyl-butyl) ester iodide Formula: C85H149IN2O12 MolecularWeight: 1518.00323

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCOC(=O)CC(COC(=O)C1=C(NC(=C(C1C2=C[N+](=CC=C2)C)C(=O)OCC(CC(=O)OCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCC)C)C)C(=O)OCCCCCCCCCCCCCCC.[I-]

Isomeric SMILES

CCCCCCCCCCCCCCCOC(=O)CC(COC(=O)C1=C(NC(=C(C1C2=C[N+](=CC=C2)C)C(=O)OCC(CC(=O)OCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCC)C)C)C(=O)OCCCCCCCCCCCCCCC.[I-]

InChI

InChI=1S/C85H148N2O12.HI/c1-8-12-16-20-24-28-32-36-40-44-48-52-56-63-94-77(88)67-75(82(90)96-65-58-54-50-46-42-38-34-30-26-22-18-14-10-3)70-98-84(92)79-72(5)86-73(6)80(81(79)74-61-60-62-87(7)69-74)85(93)99-71-76(83(91)97-66-59-55-51-47-43-39-35-31-27-23-19-15-11-4)68-78(89)95-64-57-53-49-45-41-37-33-29-25-21-17-13-9-2;/h60-62,69,75-76,81H,8-59,63-68,70-71H2,1-7H3;1H