(3-hexadecoxy-2-methoxy-propyl) 3-(1,3-thiazol-3-ium-3-ylmethyl)benzoate

Systemtic Name: (3-hexadecoxy-2-methoxy-propyl) 3-(1,3-thiazol-3-ium-3-ylmethyl)benzoate Openeye Name: (3-hexadecoxy-2-methoxy-propyl) 3-(thiazol-3-ium-3-ylmethyl)benzoate CAS Name: 3-(3-thiazol-3-iumylmethyl)benzoic acid (3-hexadecoxy-2-methoxypropyl) ester IUPAC Name: (3-hexadecoxy-2-methoxypropyl) 3-(1,3-thiazol-3-ium-3-ylmethyl)benzoate Traditional Name: 3-(thiazol-3-ium-3-ylmethyl)benzoic acid (3-cetyloxy-2-methoxy-propyl) ester Formula: C31H50NO4S+ MolecularWeight: 532.798

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C31H50NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-35-25-30(34-2)26-36-31(33)29-19-17-18-28(23-29)24-32-20-22-37-27-32/h17-20,22-23,27,30H,3-16,21,24-26H2,1-2H3/q+1