methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-4-methyl-pentanoate iodide

Systemtic Name: methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-4-methyl-pentanoate iodide Openeye Name: methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-4-methyl-pentanoate iodide CAS Name: (2S)-2-[[[(1-butyl-2-pyridin-1-iumyl)methylamino]-oxomethyl]amino]-4-methylpentanoic acid methyl ester iodide IUPAC Name: methyl (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-4-methylpentanoate iodide Traditional Name: (2S)-2-[(1-butylpyridin-1-ium-2-yl)methylcarbamoylamino]-4-methyl-valeric acid methyl ester iodide Formula: C18H30IN3O3 MolecularWeight: 463.35357

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H29N3O3.HI/c1-5-6-10-21-11-8-7-9-15(21)13-19-18(23)20-16(12-14(2)3)17(22)24-4;/h7-9,11,14,16H,5-6,10,12-13H2,1-4H3,(H-,19,20,23);1H/t16-;/m0./s1