3,5-diphenyl-2-(4-phenylphenyl)-1,3-dihydro-1,2,3,4-tetrazol-3-ium; 4-octylbenzenesulfonate

Systemtic Name: 3,5-diphenyl-2-(4-phenylphenyl)-1,3-dihydro-1,2,3,4-tetrazol-3-ium; 4-octylbenzenesulfonate Openeye Name: 3,5-diphenyl-2-(4-phenylphenyl)-1,3-dihydrotetrazol-3-ium; 4-octylbenzenesulfonate CAS Name: 3,5-diphenyl-2-(4-phenylphenyl)-1,3-dihydrotetrazol-3-ium; 4-octylbenzenesulfonate IUPAC Name: 3,5-diphenyl-2-(4-phenylphenyl)-1,3-dihydrotetrazol-3-ium; 4-octylbenzenesulfonate Traditional Name: 3,5-diphenyl-2-(4-phenylphenyl)-1,3-dihydrotetrazol-3-ium; 4-octylbesylate Formula: C39H42N4O3S MolecularWeight: 646.84078

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)C2=CC=C(C=C2)N3NC(=N[NH+]3C4=CC=CC=C4)C5=CC=CC=C5

Isomeric SMILES

CCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)C2=CC=C(C=C2)N3NC(=N[NH+]3C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C25H20N4.C14H22O3S/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)29-27-25(22-12-6-2-7-13-22)26-28(29)23-14-8-3-9-15-23;1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17/h1-19H,(H,26,27);9-12H,2-8H2,1H3,(H,15,16,17)