butyl(5,9-diethyltridecan-7-yl)azanium; methyl sulfate

Systemtic Name: butyl(5,9-diethyltridecan-7-yl)azanium; methyl sulfate Openeye Name: butyl-[3-ethyl-1-(2-ethylhexyl)heptyl]ammonium; methyl sulfate CAS Name: butyl(5,9-diethyltridecan-7-yl)ammonium; methyl sulfate IUPAC Name: butyl(5,9-diethyltridecan-7-yl)azanium; methyl sulfate Traditional Name: butyl-[3-ethyl-1-(2-ethylhexyl)heptyl]ammonium; methyl sulfate Formula: C22H49NO4S MolecularWeight: 423.69376

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)CC(CC(CC)CCCC)[NH2+]CCCC.COS(=O)(=O)[O-]

Isomeric SMILES

CCCCC(CC)CC(CC(CC)CCCC)[NH2+]CCCC.COS(=O)(=O)[O-]

InChI

InChI=1S/C21H45N.CH4O4S/c1-6-11-14-19(9-4)17-21(22-16-13-8-3)18-20(10-5)15-12-7-2;1-5-6(2,3)4/h19-22H,6-18H2,1-5H3;1H3,(H,2,3,4)