2-(5-dodecyl-2-phenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium-3-yl)-1,3-benzothiazole; octadecanoate

Systemtic Name: 2-(5-dodecyl-2-phenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium-3-yl)-1,3-benzothiazole; octadecanoate Openeye Name: 2-(5-dodecyl-2-phenyl-1,3-dihydrotetrazol-3-ium-3-yl)-1,3-benzothiazole; octadecanoate CAS Name: 2-(5-dodecyl-2-phenyl-1,3-dihydrotetrazol-3-ium-3-yl)-1,3-benzothiazole; octadecanoate IUPAC Name: 2-(5-dodecyl-2-phenyl-1,3-dihydrotetrazol-3-ium-3-yl)-1,3-benzothiazole; octadecanoate Traditional Name: 2-(5-lauryl-2-phenyl-1,3-dihydrotetrazol-3-ium-3-yl)-1,3-benzothiazole; stearate Formula: C44H71N5O2S MolecularWeight: 734.13184

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCC1=N[NH+](N(N1)C2=CC=CC=C2)C3=NC4=CC=CC=C4S3

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCC1=N[NH+](N(N1)C2=CC=CC=C2)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C26H35N5S.C18H36O2/c1-2-3-4-5-6-7-8-9-10-14-21-25-28-30(22-17-12-11-13-18-22)31(29-25)26-27-23-19-15-16-20-24(23)32-26;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11-13,15-20H,2-10,14,21H2,1H3,(H,28,29);2-17H2,1H3,(H,19,20)