(2-heptadecyloxolan-2-yl)methyl 6-(aminomethyl)-1-ethyl-pyridin-1-ium-3-carboxylate iodide

Systemtic Name: (2-heptadecyloxolan-2-yl)methyl 6-(aminomethyl)-1-ethyl-pyridin-1-ium-3-carboxylate iodide Openeye Name: (2-heptadecyltetrahydrofuran-2-yl)methyl 6-(aminomethyl)-1-ethyl-pyridin-1-ium-3-carboxylate iodide CAS Name: 6-(aminomethyl)-1-ethyl-3-pyridin-1-iumcarboxylic acid (2-heptadecyl-2-oxolanyl)methyl ester iodide IUPAC Name: (2-heptadecyloxolan-2-yl)methyl 6-(aminomethyl)-1-ethylpyridin-1-ium-3-carboxylate iodide Traditional Name: 6-(aminomethyl)-1-ethyl-pyridin-1-ium-3-carboxylic acid (2-heptadecyltetrahydrofuran-2-yl)methyl ester iodide Formula: C31H55IN2O3 MolecularWeight: 630.68447

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC1(CCCO1)COC(=O)C2=C[N+](=C(C=C2)CN)CC.[I-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC1(CCCO1)COC(=O)C2=C[N+](=C(C=C2)CN)CC.[I-]

InChI

InChI=1S/C31H55N2O3.HI/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31(23-19-24-36-31)27-35-30(34)28-20-21-29(25-32)33(4-2)26-28;/h20-21,26H,3-19,22-25,27,32H2,1-2H3;1H/q+1;/p-1