3-nitrobenzenesulfonic acid; trimethyl(octadecyl)azanium

Systemtic Name: 3-nitrobenzenesulfonic acid; trimethyl(octadecyl)azanium Openeye Name: 3-nitrobenzenesulfonic acid; trimethyl(octadecyl)ammonium CAS Name: 3-nitrobenzenesulfonic acid; trimethyl(octadecyl)ammonium IUPAC Name: 3-nitrobenzenesulfonic acid; trimethyl(octadecyl)azanium Traditional Name: 3-nitrobesylic acid; trimethyl(stearyl)ammonium Formula: C27H51N2O5S+ MolecularWeight: 515.76924

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H46N.C6H5NO5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h5-21H2,1-4H3;1-4H,(H,10,11,12)/q+1;