[1-[(1-dodecylpyridin-1-ium-3-yl)methylcarbamoyloxy]-3-oxidanyl-propan-2-yl] 2-methylpropanoate bromide

Systemtic Name: [1-[(1-dodecylpyridin-1-ium-3-yl)methylcarbamoyloxy]-3-oxidanyl-propan-2-yl] 2-methylpropanoate bromide Openeye Name: [1-[(1-dodecylpyridin-1-ium-3-yl)methylcarbamoyloxymethyl]-2-hydroxy-ethyl] 2-methylpropanoate bromide CAS Name: 2-methylpropanoic acid [1-[[(1-dodecyl-3-pyridin-1-iumyl)methylamino]-oxomethoxy]-3-hydroxypropan-2-yl] ester bromide IUPAC Name: [1-[(1-dodecylpyridin-1-ium-3-yl)methylcarbamoyloxy]-3-hydroxypropan-2-yl] 2-methylpropanoate bromide Traditional Name: 2-methylpropionic acid [2-hydroxy-1-[(1-laurylpyridin-1-ium-3-yl)methylcarbamoyloxymethyl]ethyl] ester bromide Formula: C26H45BrN2O5 MolecularWeight: 545.5499

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC[N+]1=CC=CC(=C1)CNC(=O)OCC(CO)OC(=O)C(C)C.[Br-]

Isomeric SMILES

CCCCCCCCCCCC[N+]1=CC=CC(=C1)CNC(=O)OCC(CO)OC(=O)C(C)C.[Br-]

InChI

InChI=1S/C26H44N2O5.BrH/c1-4-5-6-7-8-9-10-11-12-13-16-28-17-14-15-23(19-28)18-27-26(31)32-21-24(20-29)33-25(30)22(2)3;/h14-15,17,19,22,24,29H,4-13,16,18,20-21H2,1-3H3;1H