4-chloranyl-3-nitro-benzenesulfonate; dimethyl-octadecyl-(phenylmethyl)azanium

Systemtic Name: 4-chloranyl-3-nitro-benzenesulfonate; dimethyl-octadecyl-(phenylmethyl)azanium Openeye Name: benzyl-dimethyl-octadecyl-ammonium; 4-chloro-3-nitro-benzenesulfonate CAS Name: 4-chloro-3-nitrobenzenesulfonate; dimethyl-octadecyl-(phenylmethyl)ammonium IUPAC Name: benzyl-dimethyl-octadecylazanium; 4-chloro-3-nitrobenzenesulfonate Traditional Name: benzyl-dimethyl-stearyl-ammonium; 4-chloro-3-nitro-besylate Formula: C33H53ClN2O5S MolecularWeight: 625.30232

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.C1=CC(=C(C=C1S(=O)(=O)[O-])[N+](=O)[O-])Cl

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.C1=CC(=C(C=C1S(=O)(=O)[O-])[N+](=O)[O-])Cl

InChI

InChI=1S/C27H50N.C6H4ClNO5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1-3H,(H,11,12,13)/q+1;/p-1