tert-butyl N-[2-(4-chloranylpyridin-1-ium-1-yl)ethyl]carbamate; 4-methylbenzenesulfonate

Systemtic Name: tert-butyl N-[2-(4-chloranylpyridin-1-ium-1-yl)ethyl]carbamate; 4-methylbenzenesulfonate Openeye Name: tert-butyl N-[2-(4-chloropyridin-1-ium-1-yl)ethyl]carbamate; 4-methylbenzenesulfonate CAS Name: N-[2-(4-chloro-1-pyridin-1-iumyl)ethyl]carbamic acid tert-butyl ester; 4-methylbenzenesulfonate IUPAC Name: tert-butyl N-[2-(4-chloropyridin-1-ium-1-yl)ethyl]carbamate; 4-methylbenzenesulfonate Traditional Name: N-[2-(4-chloropyridin-1-ium-1-yl)ethyl]carbamic acid tert-butyl ester tosylate Formula: C19H25ClN2O5S MolecularWeight: 428.9302

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C)(C)OC(=O)NCC[N+]1=CC=C(C=C1)Cl

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C)(C)OC(=O)NCC[N+]1=CC=C(C=C1)Cl

InChI

InChI=1S/C12H17ClN2O2.C7H8O3S/c1-12(2,3)17-11(16)14-6-9-15-7-4-10(13)5-8-15;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,7-8H,6,9H2,1-3H3;2-5H,1H3,(H,8,9,10)