(2-heptadecyl-2-methyl-1,3-dioxolan-4-yl)methyl 6-pyridin-1-ium-1-ylhexanoate bromide

Systemtic Name: (2-heptadecyl-2-methyl-1,3-dioxolan-4-yl)methyl 6-pyridin-1-ium-1-ylhexanoate bromide Openeye Name: (2-heptadecyl-2-methyl-1,3-dioxolan-4-yl)methyl 6-pyridin-1-ium-1-ylhexanoate bromide CAS Name: 6-(1-pyridin-1-iumyl)hexanoic acid (2-heptadecyl-2-methyl-1,3-dioxolan-4-yl)methyl ester bromide IUPAC Name: (2-heptadecyl-2-methyl-1,3-dioxolan-4-yl)methyl 6-pyridin-1-ium-1-ylhexanoate bromide Traditional Name: 6-pyridin-1-ium-1-ylhexanoic acid (2-heptadecyl-2-methyl-1,3-dioxolan-4-yl)methyl ester bromide Formula: C33H58BrNO4 MolecularWeight: 612.72192

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC1(OCC(O1)COC(=O)CCCCC[N+]2=CC=CC=C2)C.[Br-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC1(OCC(O1)COC(=O)CCCCC[N+]2=CC=CC=C2)C.[Br-]

InChI

InChI=1S/C33H58NO4.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-33(2)37-30-31(38-33)29-36-32(35)24-19-17-21-26-34-27-22-18-23-28-34;/h18,22-23,27-28,31H,3-17,19-21,24-26,29-30H2,1-2H3;1H/q+1;/p-1