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

Systemtic Name: tert-butyl N-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethyl]carbamate; 4-methylbenzenesulfonate Openeye Name: tert-butyl N-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethyl]carbamate; 4-methylbenzenesulfonate CAS Name: N-[2-[4-(dimethylamino)-1-pyridin-1-iumyl]ethyl]carbamic acid tert-butyl ester; 4-methylbenzenesulfonate IUPAC Name: tert-butyl N-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethyl]carbamate; 4-methylbenzenesulfonate Traditional Name: N-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethyl]carbamic acid tert-butyl ester tosylate Formula: C21H31N3O5S MolecularWeight: 437.55294

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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)N(C)C

Isomeric SMILES

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

InChI

InChI=1S/C14H23N3O2.C7H8O3S/c1-14(2,3)19-13(18)15-8-11-17-9-6-12(7-10-17)16(4)5;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,9-10H,8,11H2,1-5H3;2-5H,1H3,(H,8,9,10)