2-[4-azanyl-2,6-bis(bromanyl)phenoxy]ethyl-dimethyl-(3-oxidanylidenebutyl)azanium; benzenesulfonate

Systemtic Name: 2-[4-azanyl-2,6-bis(bromanyl)phenoxy]ethyl-dimethyl-(3-oxidanylidenebutyl)azanium; benzenesulfonate Openeye Name: 2-(4-amino-2,6-dibromo-phenoxy)ethyl-dimethyl-(3-oxobutyl)ammonium; benzenesulfonate CAS Name: 2-(4-amino-2,6-dibromophenoxy)ethyl-dimethyl-(3-oxobutyl)ammonium; benzenesulfonate IUPAC Name: 2-(4-amino-2,6-dibromophenoxy)ethyl-dimethyl-(3-oxobutyl)azanium; benzenesulfonate Traditional Name: 2-(4-amino-2,6-dibromo-phenoxy)ethyl-(3-ketobutyl)-dimethyl-ammonium besylate Formula: C20H26Br2N2O5S MolecularWeight: 566.30384

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H21Br2N2O2.C6H6O3S/c1-10(19)4-5-18(2,3)6-7-20-14-12(15)8-11(17)9-13(14)16;7-10(8,9)6-4-2-1-3-5-6/h8-9H,4-7,17H2,1-3H3;1-5H,(H,7,8,9)/q+1;/p-1