(3-hexadecoxy-2-methoxy-propyl) 4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate

Systemtic Name: (3-hexadecoxy-2-methoxy-propyl) 4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate Openeye Name: (3-hexadecoxy-2-methoxy-propyl) 4-[(5-methylthiazol-3-ium-3-yl)methyl]benzoate CAS Name: 4-[(5-methyl-3-thiazol-3-iumyl)methyl]benzoic acid (3-hexadecoxy-2-methoxypropyl) ester IUPAC Name: (3-hexadecoxy-2-methoxypropyl) 4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzoate Traditional Name: 4-[(5-methylthiazol-3-ium-3-yl)methyl]benzoic acid (3-cetyloxy-2-methoxy-propyl) ester Formula: C32H52NO4S+ MolecularWeight: 546.82458

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C32H52NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-36-25-31(35-3)26-37-32(34)30-20-18-29(19-21-30)24-33-23-28(2)38-27-33/h18-21,23,27,31H,4-17,22,24-26H2,1-3H3/q+1