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

Systemtic Name: (3-hexadecoxy-2-propoxy-propyl) 3-(1,3-thiazol-3-ium-3-ylmethyl)benzoate Openeye Name: (3-hexadecoxy-2-propoxy-propyl) 3-(thiazol-3-ium-3-ylmethyl)benzoate CAS Name: 3-(3-thiazol-3-iumylmethyl)benzoic acid (3-hexadecoxy-2-propoxypropyl) ester IUPAC Name: (3-hexadecoxy-2-propoxypropyl) 3-(1,3-thiazol-3-ium-3-ylmethyl)benzoate Traditional Name: 3-(thiazol-3-ium-3-ylmethyl)benzoic acid (3-cetyloxy-2-propoxy-propyl) ester Formula: C33H54NO4S+ MolecularWeight: 560.85116

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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