2-[4-azanyl-2,6-bis(bromanyl)phenoxy]ethyl-(cyanomethyl)-dimethyl-azanium; benzenesulfonate

Systemtic Name: 2-[4-azanyl-2,6-bis(bromanyl)phenoxy]ethyl-(cyanomethyl)-dimethyl-azanium; benzenesulfonate Openeye Name: 2-(4-amino-2,6-dibromo-phenoxy)ethyl-(cyanomethyl)-dimethyl-ammonium; benzenesulfonate CAS Name: 2-(4-amino-2,6-dibromophenoxy)ethyl-(cyanomethyl)-dimethylammonium; benzenesulfonate IUPAC Name: 2-(4-amino-2,6-dibromophenoxy)ethyl-(cyanomethyl)-dimethylazanium; benzenesulfonate Traditional Name: 2-(4-amino-2,6-dibromo-phenoxy)ethyl-(cyanomethyl)-dimethyl-ammonium besylate Formula: C18H21Br2N3O4S MolecularWeight: 535.25004

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(CCOC1=C(C=C(C=C1Br)N)Br)CC#N.C1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

C[N+](C)(CCOC1=C(C=C(C=C1Br)N)Br)CC#N.C1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C12H16Br2N3O.C6H6O3S/c1-17(2,4-3-15)5-6-18-12-10(13)7-9(16)8-11(12)14;7-10(8,9)6-4-2-1-3-5-6/h7-8H,4-6,16H2,1-2H3;1-5H,(H,7,8,9)/q+1;/p-1