3-ethyl-2-methyl-N,1-diphenyl-benzimidazol-3-ium-5-sulfonamide; 4-methylbenzenesulfonate

Systemtic Name: 3-ethyl-2-methyl-N,1-diphenyl-benzimidazol-3-ium-5-sulfonamide; 4-methylbenzenesulfonate Openeye Name: 3-ethyl-2-methyl-N,1-diphenyl-benzimidazol-3-ium-5-sulfonamide; 4-methylbenzenesulfonate CAS Name: 3-ethyl-2-methyl-N,1-diphenyl-5-benzimidazol-3-iumsulfonamide; 4-methylbenzenesulfonate IUPAC Name: 3-ethyl-2-methyl-N,1-diphenylbenzimidazol-3-ium-5-sulfonamide; 4-methylbenzenesulfonate Traditional Name: 3-ethyl-2-methyl-N,1-diphenyl-benzimidazol-3-ium-5-sulfonamide tosylate Formula: C29H29N3O5S2 MolecularWeight: 563.68766

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(N(C2=C1C=C(C=C2)S(=O)(=O)NC3=CC=CC=C3)C4=CC=CC=C4)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(N(C2=C1C=C(C=C2)S(=O)(=O)NC3=CC=CC=C3)C4=CC=CC=C4)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C22H22N3O2S.C7H8O3S/c1-3-24-17(2)25(19-12-8-5-9-13-19)21-15-14-20(16-22(21)24)28(26,27)23-18-10-6-4-7-11-18;1-6-2-4-7(5-3-6)11(8,9)10/h4-16,23H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1