(4-azido-2-bromanyl-phenyl)methyl-ethyl-dimethyl-azanium; 4-methylbenzenesulfonate

Systemtic Name: (4-azido-2-bromanyl-phenyl)methyl-ethyl-dimethyl-azanium; 4-methylbenzenesulfonate Openeye Name: (4-azido-2-bromo-phenyl)methyl-ethyl-dimethyl-ammonium; 4-methylbenzenesulfonate CAS Name: (4-azido-2-bromophenyl)methyl-ethyl-dimethylammonium; 4-methylbenzenesulfonate IUPAC Name: (4-azido-2-bromophenyl)methyl-ethyl-dimethylazanium; 4-methylbenzenesulfonate Traditional Name: (4-azido-2-bromo-benzyl)-ethyl-dimethyl-ammonium tosylate Formula: C18H23BrN4O3S MolecularWeight: 455.36922

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C11H16BrN4.C7H8O3S/c1-4-16(2,3)8-9-5-6-10(14-15-13)7-11(9)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H,4,8H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1