(4-butan-2-yloxy-2-butan-2-yloxycarbonyl-4-oxidanylidene-butanethioyl)-dioctyl-sulfanyl-azanium

Systemtic Name: (4-butan-2-yloxy-2-butan-2-yloxycarbonyl-4-oxidanylidene-butanethioyl)-dioctyl-sulfanyl-azanium Openeye Name: dioctyl-(4-oxo-4-sec-butoxy-2-sec-butoxycarbonyl-butanethioyl)-sulfanyl-ammonium CAS Name: [4-butan-2-yloxy-2-[butan-2-yloxy(oxo)methyl]-4-oxo-1-sulfanylidenebutyl]-mercapto-dioctylammonium IUPAC Name: (4-butan-2-yloxy-2-butan-2-yloxycarbonyl-4-oxobutanethioyl)-dioctyl-sulfanylazanium Traditional Name: (4-keto-4-sec-butoxy-2-sec-butoxycarbonyl-butanethioyl)-mercapto-dioctyl-ammonium Formula: C29H56NO4S2+ MolecularWeight: 546.88924

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC[N+](CCCCCCCC)(C(=S)C(CC(=O)OC(C)CC)C(=O)OC(C)CC)S

Isomeric SMILES

CCCCCCCC[N+](CCCCCCCC)(C(=S)C(CC(=O)OC(C)CC)C(=O)OC(C)CC)S

InChI

InChI=1S/C29H56NO4S2/c1-7-11-13-15-17-19-21-30(36,22-20-18-16-14-12-8-2)28(35)26(29(32)34-25(6)10-4)23-27(31)33-24(5)9-3/h24-26,36H,7-23H2,1-6H3/q+1