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

Systemtic Name: 4-chloranyl-3-nitro-benzenesulfonate; dodecyl-dimethyl-(phenylmethyl)azanium Openeye Name: benzyl-dodecyl-dimethyl-ammonium; 4-chloro-3-nitro-benzenesulfonate CAS Name: 4-chloro-3-nitrobenzenesulfonate; dodecyl-dimethyl-(phenylmethyl)ammonium IUPAC Name: benzyl-dodecyl-dimethylazanium; 4-chloro-3-nitrobenzenesulfonate Traditional Name: benzyl-lauryl-dimethyl-ammonium; 4-chloro-3-nitro-besylate Formula: C27H41ClN2O5S MolecularWeight: 541.14284

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H38N.C6H4ClNO5S/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1-3H,(H,11,12,13)/q+1;/p-1