methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-phenyl-propanoate iodide

Systemtic Name: methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-phenyl-propanoate iodide Openeye Name: methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-phenyl-propanoate iodide CAS Name: (2S)-2-[[[(1-butyl-2-pyridin-1-iumyl)methylamino]-oxomethyl]amino]-3-phenylpropanoic acid methyl ester iodide IUPAC Name: methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-phenylpropanoate iodide Traditional Name: (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-3-phenyl-propionic acid methyl ester iodide Formula: C21H28IN3O3 MolecularWeight: 497.36979

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=CC=CC=C1CNC(=O)NC(CC2=CC=CC=C2)C(=O)OC.[I-]

Isomeric SMILES

CCCC[N+]1=CC=CC=C1CNC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC.[I-]

InChI

InChI=1S/C21H27N3O3.HI/c1-3-4-13-24-14-9-8-12-18(24)16-22-21(26)23-19(20(25)27-2)15-17-10-6-5-7-11-17;/h5-12,14,19H,3-4,13,15-16H2,1-2H3,(H-,22,23,26);1H/t19-;/m0./s1