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

Systemtic Name: 2-methylsulfanyl-3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium Openeye Name: 2-methylsulfanyl-3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium CAS Name: 2-(methylthio)-3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium IUPAC Name: 2-methylsulfanyl-3-[(4-octadecoxyphenyl)methyl]-1,3-benzothiazol-3-ium Traditional Name: 2-(methylthio)-3-(4-stearyloxybenzyl)-1,3-benzothiazol-3-ium Formula: C33H50NOS2+ MolecularWeight: 540.8862

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C[N+]2=C(SC3=CC=CC=C32)SC

Isomeric SMILES

CCCCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C[N+]2=C(SC3=CC=CC=C32)SC

InChI

InChI=1S/C33H50NOS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-35-30-25-23-29(24-26-30)28-34-31-21-18-19-22-32(31)37-33(34)36-2/h18-19,21-26H,3-17,20,27-28H2,1-2H3/q+1