2-[(1-methylpyridin-1-ium-3-yl)carbonylamino]butyl 2-[4-(phenylcarbonyl)phenyl]propanoate iodide

Systemtic Name: 2-[(1-methylpyridin-1-ium-3-yl)carbonylamino]butyl 2-[4-(phenylcarbonyl)phenyl]propanoate iodide Openeye Name: 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butyl 2-(4-benzoylphenyl)propanoate iodide CAS Name: 2-(4-benzoylphenyl)propanoic acid 2-[[(1-methyl-3-pyridin-1-iumyl)-oxomethyl]amino]butyl ester iodide IUPAC Name: 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butyl 2-(4-benzoylphenyl)propanoate iodide Traditional Name: 2-(4-benzoylphenyl)propionic acid 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butyl ester iodide Formula: C27H29IN2O4 MolecularWeight: 572.43463

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Descriptors Computed from Structure

Canonical SMILES:

CCC(COC(=O)C(C)C1=CC=C(C=C1)C(=O)C2=CC=CC=C2)NC(=O)C3=C[N+](=CC=C3)C.[I-]

Isomeric SMILES

CCC(COC(=O)C(C)C1=CC=C(C=C1)C(=O)C2=CC=CC=C2)NC(=O)C3=C[N+](=CC=C3)C.[I-]

InChI

InChI=1S/C27H28N2O4.HI/c1-4-24(28-26(31)23-11-8-16-29(3)17-23)18-33-27(32)19(2)20-12-14-22(15-13-20)25(30)21-9-6-5-7-10-21;/h5-17,19,24H,4,18H2,1-3H3;1H