4-methylbenzenesulfonate; 1-(22-pyridin-1-ium-1-yldocosa-10,12-diynyl)pyridin-1-ium

Systemtic Name: 4-methylbenzenesulfonate; 1-(22-pyridin-1-ium-1-yldocosa-10,12-diynyl)pyridin-1-ium Openeye Name: 4-methylbenzenesulfonate; 1-(22-pyridin-1-ium-1-yldocosa-10,12-diynyl)pyridin-1-ium CAS Name: 4-methylbenzenesulfonate; 1-[22-(1-pyridin-1-iumyl)docosa-10,12-diynyl]pyridin-1-ium IUPAC Name: 4-methylbenzenesulfonate; 1-(22-pyridin-1-ium-1-yldocosa-10,12-diynyl)pyridin-1-ium Traditional Name: 1-(22-pyridin-1-ium-1-yldocosa-10,12-diynyl)pyridin-1-ium ditosylate Formula: C46H60N2O6S2 MolecularWeight: 801.1084

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=[N+](C=C1)CCCCCCCCCC#CC#CCCCCCCCCC[N+]2=CC=CC=C2

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=[N+](C=C1)CCCCCCCCCC#CC#CCCCCCCCCC[N+]2=CC=CC=C2

InChI

InChI=1S/C32H46N2.2C7H8O3S/c1(3-5-7-9-11-13-15-17-21-27-33-29-23-19-24-30-33)2-4-6-8-10-12-14-16-18-22-28-34-31-25-20-26-32-34;2*1-6-2-4-7(5-3-6)11(8,9)10/h19-20,23-26,29-32H,5-18,21-22,27-28H2;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2