(2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate; 4-methylbenzenesulfonate

Systemtic Name: (2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate; 4-methylbenzenesulfonate Openeye Name: (2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-thiazol-3-ium-3-ylhexanoate; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; 6-(3-thiazol-3-iumyl)hexanoic acid (2-heptadecyl-1,3-dioxolan-4-yl)methyl ester IUPAC Name: (2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate; 4-methylbenzenesulfonate Traditional Name: 6-thiazol-3-ium-3-ylhexanoic acid (2-heptadecyl-1,3-dioxolan-4-yl)methyl ester tosylate Formula: C37H61NO7S2 MolecularWeight: 696.01274

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC1OCC(O1)COC(=O)CCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC1OCC(O1)COC(=O)CCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C30H54NO4S.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-30-34-26-28(35-30)25-33-29(32)20-17-16-19-22-31-23-24-36-27-31;1-6-2-4-7(5-3-6)11(8,9)10/h23-24,27-28,30H,2-22,25-26H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1