6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecyl-azanium; 4-methylbenzenesulfonate

Systemtic Name: 6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecyl-azanium; 4-methylbenzenesulfonate Openeye Name: 6-[dimethyl(octadecyl)ammonio]hexyl-dimethyl-octadecyl-ammonium; 4-methylbenzenesulfonate CAS Name: 6-[dimethyl(octadecyl)ammonio]hexyl-dimethyl-octadecylammonium; 4-methylbenzenesulfonate IUPAC Name: 6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium; 4-methylbenzenesulfonate Traditional Name: 6-[dimethyl(stearyl)ammonio]hexyl-dimethyl-stearyl-ammonium ditosylate Formula: C60H112N2O6S2 MolecularWeight: 1021.67108

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C46H98N2.2C7H8O3S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43-47(3,4)45-41-37-38-42-46-48(5,6)44-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-46H2,1-6H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2