(2-ethoxy-3-hexadecoxy-propyl) 2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate

Systemtic Name: (2-ethoxy-3-hexadecoxy-propyl) 2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate Openeye Name: (2-ethoxy-3-hexadecoxy-propyl) 2-[(5-methylthiazol-3-ium-3-yl)methyl]benzoate CAS Name: 2-[(5-methyl-3-thiazol-3-iumyl)methyl]benzoic acid (2-ethoxy-3-hexadecoxypropyl) ester IUPAC Name: (2-ethoxy-3-hexadecoxypropyl) 2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate Traditional Name: 2-[(5-methylthiazol-3-ium-3-yl)methyl]benzoic acid (3-cetyloxy-2-ethoxy-propyl) ester Formula: C33H54NO4S+ MolecularWeight: 560.85116

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOCC(COC(=O)C1=CC=CC=C1C[N+]2=CSC(=C2)C)OCC

Isomeric SMILES

CCCCCCCCCCCCCCCCOCC(COC(=O)C1=CC=CC=C1C[N+]2=CSC(=C2)C)OCC

InChI

InChI=1S/C33H54NO4S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-23-36-26-31(37-5-2)27-38-33(35)32-22-19-18-21-30(32)25-34-24-29(3)39-28-34/h18-19,21-22,24,28,31H,4-17,20,23,25-27H2,1-3H3/q+1