2-[2-(3-aminocarbonylpyridin-1-ium-1-yl)ethyl-(4-chlorophenyl)amino]ethyl 4-methylbenzenesulfonate; 4-methylbenzenesulfonate

Systemtic Name: 2-[2-(3-aminocarbonylpyridin-1-ium-1-yl)ethyl-(4-chlorophenyl)amino]ethyl 4-methylbenzenesulfonate; 4-methylbenzenesulfonate Openeye Name: 2-[N-[2-(3-carbamoylpyridin-1-ium-1-yl)ethyl]-4-chloro-anilino]ethyl 4-methylbenzenesulfonate; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; 4-methylbenzenesulfonic acid 2-[N-[2-(3-carbamoyl-1-pyridin-1-iumyl)ethyl]-4-chloroanilino]ethyl ester IUPAC Name: 2-[N-[2-(3-carbamoylpyridin-1-ium-1-yl)ethyl]-4-chloroanilino]ethyl 4-methylbenzenesulfonate; 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 2-[N-[2-(3-carbamoylpyridin-1-ium-1-yl)ethyl]-4-chloro-anilino]ethyl ester tosylate Formula: C30H32ClN3O7S2 MolecularWeight: 646.17398

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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)OCCN(CC[N+]2=CC=CC(=C2)C(=O)N)C3=CC=C(C=C3)Cl

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)OCCN(CC[N+]2=CC=CC(=C2)C(=O)N)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C23H24ClN3O4S.C7H8O3S/c1-18-4-10-22(11-5-18)32(29,30)31-16-15-27(21-8-6-20(24)7-9-21)14-13-26-12-2-3-19(17-26)23(25)28;1-6-2-4-7(5-3-6)11(8,9)10/h2-12,17H,13-16H2,1H3,(H-,25,28);2-5H,1H3,(H,8,9,10)