2-hexadecylsulfanyl-5-[(5-pentyl-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]benzene-1,4-diol

Systemtic Name: 2-hexadecylsulfanyl-5-[(5-pentyl-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]benzene-1,4-diol Openeye Name: 2-hexadecylsulfanyl-5-[(5-pentyl-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]benzene-1,4-diol CAS Name: 2-(hexadecylthio)-5-[(5-pentyl-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl)thio]benzene-1,4-diol IUPAC Name: 2-hexadecylsulfanyl-5-[(5-pentyl-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]benzene-1,4-diol Traditional Name: 2-[(5-amyl-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl)thio]-5-(cetylthio)hydroquinone Formula: C35H54N3O2S2+ MolecularWeight: 612.95216

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCSC1=CC(=C(C=C1O)SC2=NNC(=[N+]2C3=CC=CC=C3)CCCCC)O

Isomeric SMILES

CCCCCCCCCCCCCCCCSC1=CC(=C(C=C1O)SC2=NNC(=[N+]2C3=CC=CC=C3)CCCCC)O

InChI

InChI=1S/C35H53N3O2S2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-26-41-32-27-31(40)33(28-30(32)39)42-35-37-36-34(25-19-6-4-2)38(35)29-23-20-18-21-24-29/h18,20-21,23-24,27-28,39-40H,3-17,19,22,25-26H2,1-2H3/p+1