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

Systemtic Name: 4-methylbenzenesulfonate; (2-pentadecyl-1,3-dioxolan-4-yl)methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate Openeye Name: 4-methylbenzenesulfonate; (2-pentadecyl-1,3-dioxolan-4-yl)methyl 6-thiazol-3-ium-3-ylhexanoate CAS Name: 4-methylbenzenesulfonate; 6-(3-thiazol-3-iumyl)hexanoic acid (2-pentadecyl-1,3-dioxolan-4-yl)methyl ester IUPAC Name: 4-methylbenzenesulfonate; (2-pentadecyl-1,3-dioxolan-4-yl)methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate Traditional Name: 6-thiazol-3-ium-3-ylhexanoic acid (2-pentadecyl-1,3-dioxolan-4-yl)methyl ester tosylate Formula: C35H57NO7S2 MolecularWeight: 667.95958

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC1OCC(O1)COC(=O)CCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCC1OCC(O1)COC(=O)CCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C28H50NO4S.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-28-32-24-26(33-28)23-31-27(30)18-15-14-17-20-29-21-22-34-25-29;1-6-2-4-7(5-3-6)11(8,9)10/h21-22,25-26,28H,2-20,23-24H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1