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

Systemtic Name: (2-heptadecyl-2-methyl-1,3-dioxolan-4-yl)methyl 6-isoquinolin-2-ium-2-ylhexanoate bromide Openeye Name: (2-heptadecyl-2-methyl-1,3-dioxolan-4-yl)methyl 6-isoquinolin-2-ium-2-ylhexanoate bromide CAS Name: 6-(2-isoquinolin-2-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-isoquinolin-2-ium-2-ylhexanoate bromide Traditional Name: 6-isoquinolin-2-ium-2-ylhexanoic acid (2-heptadecyl-2-methyl-1,3-dioxolan-4-yl)methyl ester bromide Formula: C37H60BrNO4 MolecularWeight: 662.7806

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC1(OCC(O1)COC(=O)CCCCC[N+]2=CC3=CC=CC=C3C=C2)C.[Br-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC1(OCC(O1)COC(=O)CCCCC[N+]2=CC3=CC=CC=C3C=C2)C.[Br-]

InChI

InChI=1S/C37H60NO4.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-37(2)41-32-35(42-37)31-40-36(39)25-18-17-22-28-38-29-26-33-23-19-20-24-34(33)30-38;/h19-20,23-24,26,29-30,35H,3-18,21-22,25,27-28,31-32H2,1-2H3;1H/q+1;/p-1