5-methyl-2,3-diphenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium; 4-octylbenzenesulfonate

Systemtic Name: 5-methyl-2,3-diphenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium; 4-octylbenzenesulfonate Openeye Name: 5-methyl-2,3-diphenyl-1,3-dihydrotetrazol-3-ium; 4-octylbenzenesulfonate CAS Name: 5-methyl-2,3-diphenyl-1,3-dihydrotetrazol-3-ium; 4-octylbenzenesulfonate IUPAC Name: 5-methyl-2,3-diphenyl-1,3-dihydrotetrazol-3-ium; 4-octylbenzenesulfonate Traditional Name: 5-methyl-2,3-diphenyl-1,3-dihydrotetrazol-3-ium; 4-octylbesylate Formula: C28H36N4O3S MolecularWeight: 508.67544

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=N[NH+](N(N1)C2=CC=CC=C2)C3=CC=CC=C3

Isomeric SMILES

CCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=N[NH+](N(N1)C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C14H14N4.C14H22O3S/c1-12-15-17(13-8-4-2-5-9-13)18(16-12)14-10-6-3-7-11-14;1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17/h2-11H,1H3,(H,15,16);9-12H,2-8H2,1H3,(H,15,16,17)