[azanyl(2-pyridin-1-ium-4-ylethylsulfanyl)methylidene]azanium; 4-methylbenzenesulfonate

Systemtic Name: [azanyl(2-pyridin-1-ium-4-ylethylsulfanyl)methylidene]azanium; 4-methylbenzenesulfonate Openeye Name: [amino(2-pyridin-1-ium-4-ylethylsulfanyl)methylene]ammonium; 4-methylbenzenesulfonate CAS Name: [amino-[2-(4-pyridin-1-iumyl)ethylthio]methylidene]ammonium; 4-methylbenzenesulfonate IUPAC Name: [amino(2-pyridin-1-ium-4-ylethylsulfanyl)methylidene]azanium; 4-methylbenzenesulfonate Traditional Name: [amino-(2-pyridin-1-ium-4-ylethylthio)methylene]ammonium ditosylate Formula: C22H27N3O6S3 MolecularWeight: 525.66128

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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=C[NH+]=CC=C1CCSC(=[NH2+])N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=C[NH+]=CC=C1CCSC(=[NH2+])N

InChI

InChI=1S/C8H11N3S.2C7H8O3S/c9-8(10)12-6-3-7-1-4-11-5-2-7;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-2,4-5H,3,6H2,(H3,9,10);2*2-5H,1H3,(H,8,9,10)