4-methylbenzenesulfonate; methyl N-(2-pentadecyl-1,3-dioxolan-4-yl)-N-[4-(1,3-thiazol-3-ium-3-yl)butyl]carbamate

Systemtic Name: 4-methylbenzenesulfonate; methyl N-(2-pentadecyl-1,3-dioxolan-4-yl)-N-[4-(1,3-thiazol-3-ium-3-yl)butyl]carbamate Openeye Name: 4-methylbenzenesulfonate; methyl N-(2-pentadecyl-1,3-dioxolan-4-yl)-N-(4-thiazol-3-ium-3-ylbutyl)carbamate CAS Name: 4-methylbenzenesulfonate; N-(2-pentadecyl-1,3-dioxolan-4-yl)-N-[4-(3-thiazol-3-iumyl)butyl]carbamic acid methyl ester IUPAC Name: 4-methylbenzenesulfonate; methyl N-(2-pentadecyl-1,3-dioxolan-4-yl)-N-[4-(1,3-thiazol-3-ium-3-yl)butyl]carbamate Traditional Name: N-(2-pentadecyl-1,3-dioxolan-4-yl)-N-(4-thiazol-3-ium-3-ylbutyl)carbamic acid methyl ester tosylate Formula: C34H56N2O7S2 MolecularWeight: 668.94764

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H49N2O4S.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-32-23-25(33-26)29(27(30)31-2)20-17-16-19-28-21-22-34-24-28;1-6-2-4-7(5-3-6)11(8,9)10/h21-22,24-26H,3-20,23H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1