dihexadecyl 4-[1-(2-azanyl-2-oxidanylidene-ethyl)pyridin-1-ium-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate iodide

Systemtic Name: dihexadecyl 4-[1-(2-azanyl-2-oxidanylidene-ethyl)pyridin-1-ium-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate iodide Openeye Name: dihexadecyl 4-[1-(2-amino-2-oxo-ethyl)pyridin-1-ium-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate iodide CAS Name: 4-[1-(2-amino-2-oxoethyl)-3-pyridin-1-iumyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid dihexadecyl ester iodide IUPAC Name: dihexadecyl 4-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate iodide Traditional Name: 4-[1-(2-amino-2-keto-ethyl)pyridin-1-ium-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid dicetyl ester iodide Formula: C48H82IN3O5 MolecularWeight: 908.08625

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC(=O)C1=C(NC(=C(C1C2=C[N+](=CC=C2)CC(=O)N)C(=O)OCCCCCCCCCCCCCCCC)C)C.[I-]

Isomeric SMILES

CCCCCCCCCCCCCCCCOC(=O)C1=C(NC(=C(C1C2=C[N+](=CC=C2)CC(=O)N)C(=O)OCCCCCCCCCCCCCCCC)C)C.[I-]

InChI

InChI=1S/C48H81N3O5.HI/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-55-47(53)44-40(3)50-41(4)45(46(44)42-34-33-35-51(38-42)39-43(49)52)48(54)56-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h33-35,38,46H,5-32,36-37,39H2,1-4H3,(H2-,49,50,52,53,54);1H