N1-[2-(2-methylpyrazol-2-ium-1-yl)ethyl]-2-methylsulfanyl-5-nitro-benzene-1,4-diamine bromide

Systemtic Name: N1-[2-(2-methylpyrazol-2-ium-1-yl)ethyl]-2-methylsulfanyl-5-nitro-benzene-1,4-diamine bromide Openeye Name: N1-[2-(2-methylpyrazol-2-ium-1-yl)ethyl]-2-methylsulfanyl-5-nitro-benzene-1,4-diamine bromide CAS Name: N1-[2-(2-methyl-1-pyrazol-2-iumyl)ethyl]-2-(methylthio)-5-nitrobenzene-1,4-diamine bromide IUPAC Name: 1-N-[2-(2-methylpyrazol-2-ium-1-yl)ethyl]-2-methylsulfanyl-5-nitrobenzene-1,4-diamine bromide Traditional Name: [4-amino-2-(methylthio)-5-nitro-phenyl]-[2-(2-methylpyrazol-2-ium-1-yl)ethyl]amine bromide Formula: C13H18BrN5O2S MolecularWeight: 388.28332

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC=CN1CCNC2=CC(=C(C=C2SC)N)[N+](=O)[O-].[Br-]

Isomeric SMILES

C[N+]1=CC=CN1CCNC2=CC(=C(C=C2SC)N)[N+](=O)[O-].[Br-]

InChI

InChI=1S/C13H18N5O2S.BrH/c1-16-5-3-6-17(16)7-4-15-11-9-12(18(19)20)10(14)8-13(11)21-2;/h3,5-6,8-9,15H,4,7,14H2,1-2H3;1H/q+1;/p-1