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

Systemtic Name: (2-heptadecyl-2-propyl-1,3-dioxolan-4-yl)methyl 6-pyridin-1-ium-1-ylhexanoate bromide Openeye Name: (2-heptadecyl-2-propyl-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-propyl-1,3-dioxolan-4-yl)methyl ester bromide IUPAC Name: (2-heptadecyl-2-propyl-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-propyl-1,3-dioxolan-4-yl)methyl ester bromide Formula: C35H62BrNO4 MolecularWeight: 640.77508

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C35H62NO4.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-35(26-4-2)39-32-33(40-35)31-38-34(37)25-20-18-22-28-36-29-23-19-24-30-36;/h19,23-24,29-30,33H,3-18,20-22,25-28,31-32H2,1-2H3;1H/q+1;/p-1