3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane; 4-methylbenzenesulfonate

Systemtic Name: 3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane; 4-methylbenzenesulfonate Openeye Name: 3-[2,2-bis(2-thienyl)vinyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane; 4-methylbenzenesulfonate CAS Name: 3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane; 4-methylbenzenesulfonate IUPAC Name: 3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane; 4-methylbenzenesulfonate Traditional Name: 3-[2,2-bis(2-thienyl)vinyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane tosylate Formula: C26H31NO3S3 MolecularWeight: 501.72424

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1(C2CCC1CC(C2)C=C(C3=CC=CS3)C4=CC=CS4)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1(C2CCC1CC(C2)C=C(C3=CC=CS3)C4=CC=CS4)C

InChI

InChI=1S/C19H24NS2.C7H8O3S/c1-20(2)15-7-8-16(20)12-14(11-15)13-17(18-5-3-9-21-18)19-6-4-10-22-19;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,9-10,13-16H,7-8,11-12H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1