4-methylbenzenesulfonate; [4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate

Systemtic Name: 4-methylbenzenesulfonate; [4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate Openeye Name: 4-methylbenzenesulfonate; [4-(pentadecylcarbamoyloxymethyl)tetrahydrofuran-2-yl]methyl 6-thiazol-3-ium-3-ylhexanoate CAS Name: 4-methylbenzenesulfonate; 6-(3-thiazol-3-iumyl)hexanoic acid [4-[[oxo-(pentadecylamino)methoxy]methyl]-2-oxolanyl]methyl ester IUPAC Name: 4-methylbenzenesulfonate; [4-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 6-(1,3-thiazol-3-ium-3-yl)hexanoate Traditional Name: 6-thiazol-3-ium-3-ylhexanoic acid [4-(pentadecylcarbamoyloxymethyl)tetrahydrofuran-2-yl]methyl ester tosylate Formula: C38H62N2O8S2 MolecularWeight: 739.03748

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCNC(=O)OCC1CC(OC1)COC(=O)CCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCNC(=O)OCC1CC(OC1)COC(=O)CCCCC[N+]2=CSC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C31H54N2O5S.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-32-31(35)38-25-28-23-29(36-24-28)26-37-30(34)18-15-14-17-20-33-21-22-39-27-33;1-6-2-4-7(5-3-6)11(8,9)10/h21-22,27-29H,2-20,23-26H2,1H3;2-5H,1H3,(H,8,9,10)