trimethyl-[2-[[3-(2-nitro-2-oxidanyl-ethyl)sulfanylphenyl]amino]ethyl]azanium iodide

Systemtic Name: trimethyl-[2-[[3-(2-nitro-2-oxidanyl-ethyl)sulfanylphenyl]amino]ethyl]azanium iodide Openeye Name: 2-[3-(2-hydroxy-2-nitro-ethyl)sulfanylanilino]ethyl-trimethyl-ammonium iodide CAS Name: 2-[3-[(2-hydroxy-2-nitroethyl)thio]anilino]ethyl-trimethylammonium iodide IUPAC Name: 2-[3-(2-hydroxy-2-nitroethyl)sulfanylanilino]ethyl-trimethylazanium iodide Traditional Name: 2-[3-[(2-hydroxy-2-nitro-ethyl)thio]anilino]ethyl-trimethyl-ammonium iodide Formula: C13H22IN3O3S MolecularWeight: 427.30155

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(C)CCNC1=CC(=CC=C1)SCC([N+](=O)[O-])O.[I-]

Isomeric SMILES

C[N+](C)(C)CCNC1=CC(=CC=C1)SCC([N+](=O)[O-])O.[I-]

InChI

InChI=1S/C13H22N3O3S.HI/c1-16(2,3)8-7-14-11-5-4-6-12(9-11)20-10-13(17)15(18)19;/h4-6,9,13-14,17H,7-8,10H2,1-3H3;1H/q+1;/p-1