3-[[3-[(3-hexadecoxy-2-methoxy-propoxy)methyl]phenyl]methyl]-1,3-thiazol-3-ium bromide

Systemtic Name: 3-[[3-[(3-hexadecoxy-2-methoxy-propoxy)methyl]phenyl]methyl]-1,3-thiazol-3-ium bromide Openeye Name: 3-[[3-[(3-hexadecoxy-2-methoxy-propoxy)methyl]phenyl]methyl]thiazol-3-ium bromide CAS Name: 3-[[3-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]thiazol-3-ium bromide IUPAC Name: 3-[[3-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-1,3-thiazol-3-ium bromide Traditional Name: 3-[3-[(3-cetyloxy-2-methoxy-propoxy)methyl]benzyl]thiazol-3-ium bromide Formula: C31H52BrNO3S MolecularWeight: 598.71848

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOCC(COCC1=CC=CC(=C1)C[N+]2=CSC=C2)OC.[Br-]

Isomeric SMILES

CCCCCCCCCCCCCCCCOCC(COCC1=CC=CC(=C1)C[N+]2=CSC=C2)OC.[Br-]

InChI

InChI=1S/C31H52NO3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-34-26-31(33-2)27-35-25-30-19-17-18-29(23-30)24-32-20-22-36-28-32;/h17-20,22-23,28,31H,3-16,21,24-27H2,1-2H3;1H/q+1;/p-1