3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium hexafluorophosphate

Systemtic Name: 3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium hexafluorophosphate Openeye Name: 3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium hexafluorophosphate CAS Name: 3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium hexafluorophosphate IUPAC Name: 3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium hexafluorophosphate Traditional Name: 3-(4-stearyloxybenzyl)-1,3-benzothiazol-3-ium hexafluorophosphate Formula: C32H48F6NOPS MolecularWeight: 639.7588

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C[N+]2=CSC3=CC=CC=C32.F[P-](F)(F)(F)(F)F

Isomeric SMILES

CCCCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C[N+]2=CSC3=CC=CC=C32.F[P-](F)(F)(F)(F)F

InChI

InChI=1S/C32H48NOS.F6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-34-30-24-22-29(23-25-30)27-33-28-35-32-21-18-17-20-31(32)33;1-7(2,3,4,5)6/h17-18,20-25,28H,2-16,19,26-27H2,1H3;/q+1;-1