2-(4-octoxyphenyl)-5-[4-[(3-oxidanidylbenzotriazol-3-ium-1-yl)methyl]phenyl]-1,3,4-thiadiazole

Systemtic Name: 2-(4-octoxyphenyl)-5-[4-[(3-oxidanidylbenzotriazol-3-ium-1-yl)methyl]phenyl]-1,3,4-thiadiazole Openeye Name: 2-(4-octoxyphenyl)-5-[4-[(3-oxidobenzotriazol-3-ium-1-yl)methyl]phenyl]-1,3,4-thiadiazole CAS Name: 2-(4-octoxyphenyl)-5-[4-[(3-oxido-1-benzotriazol-3-iumyl)methyl]phenyl]-1,3,4-thiadiazole IUPAC Name: 2-(4-octoxyphenyl)-5-[4-[(3-oxidobenzotriazol-3-ium-1-yl)methyl]phenyl]-1,3,4-thiadiazole Traditional Name: 2-(4-octoxyphenyl)-5-[4-[(3-oxidobenzotriazol-3-ium-1-yl)methyl]phenyl]-1,3,4-thiadiazole Formula: C29H31N5O2S MolecularWeight: 513.65374

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1=CC=C(C=C1)C2=NN=C(S2)C3=CC=C(C=C3)CN4C5=CC=CC=C5[N+](=N4)[O-]

Isomeric SMILES

CCCCCCCCOC1=CC=C(C=C1)C2=NN=C(S2)C3=CC=C(C=C3)CN4C5=CC=CC=C5[N+](=N4)[O-]

InChI

InChI=1S/C29H31N5O2S/c1-2-3-4-5-6-9-20-36-25-18-16-24(17-19-25)29-31-30-28(37-29)23-14-12-22(13-15-23)21-33-26-10-7-8-11-27(26)34(35)32-33/h7-8,10-19H,2-6,9,20-21H2,1H3