2-chloranyl-5-nitro-benzenesulfonate; dimethyl(octadecyl)azanium

Systemtic Name: 2-chloranyl-5-nitro-benzenesulfonate; dimethyl(octadecyl)azanium Openeye Name: 2-chloro-5-nitro-benzenesulfonate; dimethyl(octadecyl)ammonium CAS Name: 2-chloro-5-nitrobenzenesulfonate; dimethyl(octadecyl)ammonium IUPAC Name: 2-chloro-5-nitrobenzenesulfonate; dimethyl(octadecyl)azanium Traditional Name: 2-chloro-5-nitro-besylate; dimethyl(stearyl)ammonium Formula: C26H47ClN2O5S MolecularWeight: 535.17978

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[NH+](C)C.C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)[O-])Cl

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[NH+](C)C.C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)[O-])Cl

InChI

InChI=1S/C20H43N.C6H4ClNO5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3;7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h4-20H2,1-3H3;1-3H,(H,11,12,13)