[3-(butylamino)-2-phenoxy-5-sulfanylcarbonyl-phenyl]sulfonylazanide; hexadecyl(trimethyl)azanium

Systemtic Name: [3-(butylamino)-2-phenoxy-5-sulfanylcarbonyl-phenyl]sulfonylazanide; hexadecyl(trimethyl)azanium Openeye Name: [3-(butylamino)-2-phenoxy-5-sulfanylcarbonyl-phenyl]sulfonylazanide; hexadecyl(trimethyl)ammonium CAS Name: [3-(butylamino)-5-[mercapto(oxo)methyl]-2-phenoxyphenyl]sulfonylazanide; hexadecyl(trimethyl)ammonium IUPAC Name: [3-(butylamino)-2-phenoxy-5-sulfanylcarbonylphenyl]sulfonylazanide; hexadecyl(trimethyl)azanium Traditional Name: [3-(butylamino)-2-phenoxy-5-thiocarboxy-phenyl]sulfonylazanide; cetyl(trimethyl)ammonium Formula: C36H61N3O4S2 MolecularWeight: 664.01724

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCNC1=C(C(=CC(=C1)C(=O)S)S(=O)(=O)[NH-])OC2=CC=CC=C2

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCNC1=C(C(=CC(=C1)C(=O)S)S(=O)(=O)[NH-])OC2=CC=CC=C2

InChI

InChI=1S/C19H42N.C17H20N2O4S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-3-9-19-14-10-12(17(20)24)11-15(25(18,21)22)16(14)23-13-7-5-4-6-8-13/h5-19H2,1-4H3;4-8,10-11,19H,2-3,9H2,1H3,(H3,18,20,21,22,24)/q+1;/p-1