6-azoniabicyclo[8.4.0]tetradeca-1(14),10,12-trien-2,8-diyne; 4-methylbenzenesulfonate

Systemtic Name: 6-azoniabicyclo[8.4.0]tetradeca-1(14),10,12-trien-2,8-diyne; 4-methylbenzenesulfonate Openeye Name: 6-azoniabicyclo[8.4.0]tetradeca-1(14),10,12-trien-2,8-diyne; 4-methylbenzenesulfonate CAS Name: 6-azoniabicyclo[8.4.0]tetradeca-1(14),10,12-trien-2,8-diyne; 4-methylbenzenesulfonate IUPAC Name: 6-azoniabicyclo[8.4.0]tetradeca-1(14),10,12-trien-2,8-diyne; 4-methylbenzenesulfonate Traditional Name: 6-azoniabicyclo[8.4.0]tetradeca-1(14),10,12-trien-2,8-diyne tosylate Formula: C20H19NO3S MolecularWeight: 353.43476

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1C[NH2+]CC#CC2=CC=CC=C2C#C1

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1C[NH2+]CC#CC2=CC=CC=C2C#C1

InChI

InChI=1S/C13H11N.C7H8O3S/c1-2-7-13-9-5-11-14-10-4-3-8-12(13)6-1;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,6-7,14H,4,10-11H2;2-5H,1H3,(H,8,9,10)