2-but-1-ynylpyridin-1-ium-1-amine; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: 2-but-1-ynylpyridin-1-ium-1-amine; 2,4,6-trimethylbenzenesulfonate Openeye Name: 2-but-1-ynylpyridin-1-ium-1-amine; 2,4,6-trimethylbenzenesulfonate CAS Name: 2-but-1-ynyl-1-pyridin-1-iumamine; 2,4,6-trimethylbenzenesulfonate IUPAC Name: 2-but-1-ynylpyridin-1-ium-1-amine; 2,4,6-trimethylbenzenesulfonate Traditional Name: (2-but-1-ynylpyridin-1-ium-1-yl)amine; 2,4,6-trimethylbesylate Formula: C18H22N2O3S MolecularWeight: 346.44388

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Descriptors Computed from Structure

Canonical SMILES:

CCC#CC1=CC=CC=[N+]1N.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

Isomeric SMILES

CCC#CC1=CC=CC=[N+]1N.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

InChI

InChI=1S/C9H11N2.C9H12O3S/c1-2-3-6-9-7-4-5-8-11(9)10;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5,7-8H,2,10H2,1H3;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1