O3-methyl O5-[(3R)-1-methyl-1-(phenylmethyl)piperidin-1-ium-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate iodide

Systemtic Name: O3-methyl O5-[(3R)-1-methyl-1-(phenylmethyl)piperidin-1-ium-3-yl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate iodide Openeye Name: O5-[(3R)-1-benzyl-1-methyl-piperidin-1-ium-3-yl] O3-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate iodide CAS Name: (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-[(3R)-1-methyl-1-(phenylmethyl)-3-piperidin-1-iumyl] ester iodide IUPAC Name: 5-O-[(3R)-1-benzyl-1-methylpiperidin-1-ium-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate iodide Traditional Name: (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O5-[(3R)-1-benzyl-1-methyl-piperidin-1-ium-3-yl] ester O3-methyl ester iodide Formula: C29H34IN3O6 MolecularWeight: 647.50123

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(C(=C(N1)C)C(=O)OC2CCC[N+](C2)(C)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.[I-]

Isomeric SMILES

CC1=C([C@@H](C(=C(N1)C)C(=O)O[C@@H]2CCC[N+](C2)(C)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.[I-]

InChI

InChI=1S/C29H33N3O6.HI/c1-19-25(28(33)37-4)27(22-12-8-13-23(16-22)31(35)36)26(20(2)30-19)29(34)38-24-14-9-15-32(3,18-24)17-21-10-6-5-7-11-21;/h5-8,10-13,16,24,27H,9,14-15,17-18H2,1-4H3;1H/t24-,27+,32?;/m1./s1