dodecyl-dimethyl-(phenylmethyl)azanium; 2-methyl-4-nitro-benzenesulfonate

Systemtic Name: dodecyl-dimethyl-(phenylmethyl)azanium; 2-methyl-4-nitro-benzenesulfonate Openeye Name: benzyl-dodecyl-dimethyl-ammonium; 2-methyl-4-nitro-benzenesulfonate CAS Name: dodecyl-dimethyl-(phenylmethyl)ammonium; 2-methyl-4-nitrobenzenesulfonate IUPAC Name: benzyl-dodecyl-dimethylazanium; 2-methyl-4-nitrobenzenesulfonate Traditional Name: benzyl-lauryl-dimethyl-ammonium; 2-methyl-4-nitro-besylate Formula: C28H44N2O5S MolecularWeight: 520.72436

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.CC1=C(C=CC(=C1)[N+](=O)[O-])S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.CC1=C(C=CC(=C1)[N+](=O)[O-])S(=O)(=O)[O-]

InChI

InChI=1S/C21H38N.C7H7NO5S/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;1-5-4-6(8(9)10)2-3-7(5)14(11,12)13/h13-15,17-18H,4-12,16,19-20H2,1-3H3;2-4H,1H3,(H,11,12,13)/q+1;/p-1