ethyl 4-[4-[(4-tert-butyl-5-sulfanylidene-1,2,3,4-tetrazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-[(4-tert-butyl-5-sulfanylidene-1,2,3,4-tetrazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-[(4-tert-butyl-5-thioxo-tetrazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[(4-tert-butyl-5-sulfanylidene-1-tetrazolyl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[(4-tert-butyl-5-sulfanylidenetetrazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[(4-tert-butyl-5-thioxo-tetrazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoic acid ethyl ester Formula: C19H29N6O4S2+ MolecularWeight: 469.60136

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C(=S)N(N=N3)C(C)(C)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C(=S)N(N=N3)C(C)(C)C

InChI

InChI=1S/C19H28N6O4S2/c1-5-29-17(26)15-6-8-16(9-7-15)31(27,28)23-12-10-22(11-13-23)14-24-18(30)25(21-20-24)19(2,3)4/h6-9H,5,10-14H2,1-4H3/p+1