dimethyl-[[1-(2-phenoxyethyl)naphthalen-2-yl]methyl]azanium; 3-nitrobenzenesulfonate

Systemtic Name: dimethyl-[[1-(2-phenoxyethyl)naphthalen-2-yl]methyl]azanium; 3-nitrobenzenesulfonate Openeye Name: dimethyl-[[1-(2-phenoxyethyl)-2-naphthyl]methyl]ammonium; 3-nitrobenzenesulfonate CAS Name: dimethyl-[[1-(2-phenoxyethyl)-2-naphthalenyl]methyl]ammonium; 3-nitrobenzenesulfonate IUPAC Name: dimethyl-[[1-(2-phenoxyethyl)naphthalen-2-yl]methyl]azanium; 3-nitrobenzenesulfonate Traditional Name: dimethyl-[[1-(2-phenoxyethyl)-2-naphthyl]methyl]ammonium; 3-nitrobesylate Formula: C27H28N2O6S MolecularWeight: 508.58602

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CC1=C(C2=CC=CC=C2C=C1)CCOC3=CC=CC=C3.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C[NH+](C)CC1=C(C2=CC=CC=C2C=C1)CCOC3=CC=CC=C3.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C21H23NO.C6H5NO5S/c1-22(2)16-18-13-12-17-8-6-7-11-20(17)21(18)14-15-23-19-9-4-3-5-10-19;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h3-13H,14-16H2,1-2H3;1-4H,(H,10,11,12)