1-(1-azanylpyridin-1-ium-3-yl)ethanone; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: 1-(1-azanylpyridin-1-ium-3-yl)ethanone; 2,4,6-trimethylbenzenesulfonate Openeye Name: 1-(1-aminopyridin-1-ium-3-yl)ethanone; 2,4,6-trimethylbenzenesulfonate CAS Name: 1-(1-amino-3-pyridin-1-iumyl)ethanone; 2,4,6-trimethylbenzenesulfonate IUPAC Name: 1-(1-aminopyridin-1-ium-3-yl)ethanone; 2,4,6-trimethylbenzenesulfonate Traditional Name: 1-(1-aminopyridin-1-ium-3-yl)ethanone; 2,4,6-trimethylbesylate Formula: C16H20N2O4S MolecularWeight: 336.406

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C9H12O3S.C7H9N2O/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-6(10)7-3-2-4-9(8)5-7/h4-5H,1-3H3,(H,10,11,12);2-5H,8H2,1H3/q;+1/p-1