(2-heptadecyl-1,3-dioxolan-4-yl)methyl 5-(1,3-thiazol-3-ium-3-yl)pentanoate; 4-methylbenzenesulfonate

Systemtic Name: (2-heptadecyl-1,3-dioxolan-4-yl)methyl 5-(1,3-thiazol-3-ium-3-yl)pentanoate; 4-methylbenzenesulfonate Openeye Name: (2-heptadecyl-1,3-dioxolan-4-yl)methyl 5-thiazol-3-ium-3-ylpentanoate; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; 5-(3-thiazol-3-iumyl)pentanoic acid (2-heptadecyl-1,3-dioxolan-4-yl)methyl ester IUPAC Name: (2-heptadecyl-1,3-dioxolan-4-yl)methyl 5-(1,3-thiazol-3-ium-3-yl)pentanoate; 4-methylbenzenesulfonate Traditional Name: 5-thiazol-3-ium-3-ylvaleric acid (2-heptadecyl-1,3-dioxolan-4-yl)methyl ester tosylate Formula: C36H59NO7S2 MolecularWeight: 681.98616

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H52NO4S.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-29-33-25-27(34-29)24-32-28(31)19-17-18-21-30-22-23-35-26-30;1-6-2-4-7(5-3-6)11(8,9)10/h22-23,26-27,29H,2-21,24-25H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1