2-(1,3-benzothiazol-2-yl)-4-oxidanidyl-4-sulfanylidene-butanoate; dioctylazanium

Systemtic Name: 2-(1,3-benzothiazol-2-yl)-4-oxidanidyl-4-sulfanylidene-butanoate; dioctylazanium Openeye Name: 2-(1,3-benzothiazol-2-yl)-4-oxido-4-thioxo-butanoate; dioctylammonium CAS Name: 2-(1,3-benzothiazol-2-yl)-4-oxido-4-sulfanylidenebutanoate; dioctylammonium IUPAC Name: 2-(1,3-benzothiazol-2-yl)-4-oxido-4-sulfanylidenebutanoate; dioctylazanium Traditional Name: 2-(1,3-benzothiazol-2-yl)-4-oxido-4-thioxo-butyrate; dioctylammonium Formula: C43H79N3O3S2 MolecularWeight: 750.23566

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC[NH2+]CCCCCCCC.CCCCCCCC[NH2+]CCCCCCCC.C1=CC=C2C(=C1)N=C(S2)C(CC(=S)[O-])C(=O)[O-]

Isomeric SMILES

CCCCCCCC[NH2+]CCCCCCCC.CCCCCCCC[NH2+]CCCCCCCC.C1=CC=C2C(=C1)N=C(S2)C(CC(=S)[O-])C(=O)[O-]

InChI

InChI=1S/2C16H35N.C11H9NO3S2/c2*1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;13-9(16)5-6(11(14)15)10-12-7-3-1-2-4-8(7)17-10/h2*17H,3-16H2,1-2H3;1-4,6H,5H2,(H,13,16)(H,14,15)