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

Systemtic Name: 4-methylbenzenesulfonate; (2-pentadecyl-1,3-dioxolan-4-yl)methyl 4-(1,3-thiazol-3-ium-3-yl)butanoate Openeye Name: 4-methylbenzenesulfonate; (2-pentadecyl-1,3-dioxolan-4-yl)methyl 4-thiazol-3-ium-3-ylbutanoate CAS Name: 4-methylbenzenesulfonate; 4-(3-thiazol-3-iumyl)butanoic acid (2-pentadecyl-1,3-dioxolan-4-yl)methyl ester IUPAC Name: 4-methylbenzenesulfonate; (2-pentadecyl-1,3-dioxolan-4-yl)methyl 4-(1,3-thiazol-3-ium-3-yl)butanoate Traditional Name: 4-thiazol-3-ium-3-ylbutyric acid (2-pentadecyl-1,3-dioxolan-4-yl)methyl ester tosylate Formula: C33H53NO7S2 MolecularWeight: 639.90642

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H46NO4S.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26-30-22-24(31-26)21-29-25(28)16-15-18-27-19-20-32-23-27;1-6-2-4-7(5-3-6)11(8,9)10/h19-20,23-24,26H,2-18,21-22H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1