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

Systemtic Name: (2-methoxy-3-octadecoxy-propyl) 3-(1,3-thiazol-3-ium-3-ylmethyl)benzoate Openeye Name: (2-methoxy-3-octadecoxy-propyl) 3-(thiazol-3-ium-3-ylmethyl)benzoate CAS Name: 3-(3-thiazol-3-iumylmethyl)benzoic acid (2-methoxy-3-octadecoxypropyl) ester IUPAC Name: (2-methoxy-3-octadecoxypropyl) 3-(1,3-thiazol-3-ium-3-ylmethyl)benzoate Traditional Name: 3-(thiazol-3-ium-3-ylmethyl)benzoic acid (2-methoxy-3-stearyloxy-propyl) ester Formula: C33H54NO4S+ MolecularWeight: 560.85116

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C33H54NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-37-27-32(36-2)28-38-33(35)31-21-19-20-30(25-31)26-34-22-24-39-29-34/h19-22,24-25,29,32H,3-18,23,26-28H2,1-2H3/q+1