1-ethoxy-3-ethoxycarbonyl-1-oxidanylidene-nonane-3-sulfonate; 2-[2-(4-methoxyphenyl)-5-phenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium-3-yl]-1,3-benzothiazole

Systemtic Name: 1-ethoxy-3-ethoxycarbonyl-1-oxidanylidene-nonane-3-sulfonate; 2-[2-(4-methoxyphenyl)-5-phenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium-3-yl]-1,3-benzothiazole Openeye Name: 1-ethoxy-3-ethoxycarbonyl-1-oxo-nonane-3-sulfonate; 2-[2-(4-methoxyphenyl)-5-phenyl-1,3-dihydrotetrazol-3-ium-3-yl]-1,3-benzothiazole CAS Name: 1-ethoxy-3-ethoxycarbonyl-1-oxo-3-nonanesulfonate; 2-[2-(4-methoxyphenyl)-5-phenyl-1,3-dihydrotetrazol-3-ium-3-yl]-1,3-benzothiazole IUPAC Name: 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonate; 2-[2-(4-methoxyphenyl)-5-phenyl-1,3-dihydrotetrazol-3-ium-3-yl]-1,3-benzothiazole Traditional Name: 3-carbethoxy-1-ethoxy-1-keto-nonane-3-sulfonate; 2-[2-(4-methoxyphenyl)-5-phenyl-1,3-dihydrotetrazol-3-ium-3-yl]-1,3-benzothiazole Formula: C35H43N5O8S2 MolecularWeight: 725.87462

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(CC(=O)OCC)(C(=O)OCC)S(=O)(=O)[O-].COC1=CC=C(C=C1)N2NC(=N[NH+]2C3=NC4=CC=CC=C4S3)C5=CC=CC=C5

Isomeric SMILES

CCCCCCC(CC(=O)OCC)(C(=O)OCC)S(=O)(=O)[O-].COC1=CC=C(C=C1)N2NC(=N[NH+]2C3=NC4=CC=CC=C4S3)C5=CC=CC=C5

InChI

InChI=1S/C21H17N5OS.C14H26O7S/c1-27-17-13-11-16(12-14-17)25-23-20(15-7-3-2-4-8-15)24-26(25)21-22-18-9-5-6-10-19(18)28-21;1-4-7-8-9-10-14(22(17,18)19,13(16)21-6-3)11-12(15)20-5-2/h2-14H,1H3,(H,23,24);4-11H2,1-3H3,(H,17,18,19)