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

Systemtic Name: 2-(4-iodophenyl)-3,5-diphenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium; 4-octylbenzenesulfonate Openeye Name: 2-(4-iodophenyl)-3,5-diphenyl-1,3-dihydrotetrazol-3-ium; 4-octylbenzenesulfonate CAS Name: 2-(4-iodophenyl)-3,5-diphenyl-1,3-dihydrotetrazol-3-ium; 4-octylbenzenesulfonate IUPAC Name: 2-(4-iodophenyl)-3,5-diphenyl-1,3-dihydrotetrazol-3-ium; 4-octylbenzenesulfonate Traditional Name: 2-(4-iodophenyl)-3,5-diphenyl-1,3-dihydrotetrazol-3-ium; 4-octylbesylate Formula: C33H37IN4O3S MolecularWeight: 696.64135

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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=N[NH+](N(N2)C3=CC=C(C=C3)I)C4=CC=CC=C4

Isomeric SMILES

CCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)C2=N[NH+](N(N2)C3=CC=C(C=C3)I)C4=CC=CC=C4

InChI

InChI=1S/C19H15IN4.C14H22O3S/c20-16-11-13-18(14-12-16)24-22-19(15-7-3-1-4-8-15)21-23(24)17-9-5-2-6-10-17;1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17/h1-14H,(H,21,22);9-12H,2-8H2,1H3,(H,15,16,17)