bis(5-methyl-2-propan-2-yl-cyclohexyl) 4-(1-hexadecylpyridin-1-ium-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate bromide

Systemtic Name: bis(5-methyl-2-propan-2-yl-cyclohexyl) 4-(1-hexadecylpyridin-1-ium-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate bromide Openeye Name: bis(2-isopropyl-5-methyl-cyclohexyl) 4-(1-hexadecylpyridin-1-ium-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate bromide CAS Name: 4-(1-hexadecyl-3-pyridin-1-iumyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid bis(5-methyl-2-propan-2-ylcyclohexyl) ester bromide IUPAC Name: bis(5-methyl-2-propan-2-ylcyclohexyl) 4-(1-hexadecylpyridin-1-ium-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate bromide Traditional Name: 4-(1-cetylpyridin-1-ium-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid bis(2-isopropyl-5-methyl-cyclohexyl) ester bromide Formula: C50H83BrN2O4 MolecularWeight: 856.10902

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+]1=CC=CC(=C1)C2C(=C(NC(=C2C(=O)OC3CC(CCC3C(C)C)C)C)C)C(=O)OC4CC(CCC4C(C)C)C.[Br-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+]1=CC=CC(=C1)C2C(=C(NC(=C2C(=O)OC3CC(CCC3C(C)C)C)C)C)C(=O)OC4CC(CCC4C(C)C)C.[Br-]

InChI

InChI=1S/C50H82N2O4.BrH/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30-52-31-24-25-41(34-52)48-46(49(53)55-44-32-37(6)26-28-42(44)35(2)3)39(8)51-40(9)47(48)50(54)56-45-33-38(7)27-29-43(45)36(4)5;/h24-25,31,34-38,42-45,48H,10-23,26-30,32-33H2,1-9H3;1H