N,N-diethylpyridin-1-ium-4-amine; 4-methylbenzenesulfonate

Systemtic Name: N,N-diethylpyridin-1-ium-4-amine; 4-methylbenzenesulfonate Openeye Name: N,N-diethylpyridin-1-ium-4-amine; 4-methylbenzenesulfonate CAS Name: N,N-diethyl-4-pyridin-1-iumamine; 4-methylbenzenesulfonate IUPAC Name: N,N-diethylpyridin-1-ium-4-amine; 4-methylbenzenesulfonate Traditional Name: diethyl(pyridin-1-ium-4-yl)amine tosylate Formula: C16H22N2O3S MolecularWeight: 322.42248

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C9H14N2.C7H8O3S/c1-3-11(4-2)9-5-7-10-8-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)