1,3-diethyl-2-methyl-N-phenyl-benzimidazol-1-ium-5-sulfonamide; 4-methylbenzenesulfonate

Systemtic Name: 1,3-diethyl-2-methyl-N-phenyl-benzimidazol-1-ium-5-sulfonamide; 4-methylbenzenesulfonate Openeye Name: 1,3-diethyl-2-methyl-N-phenyl-benzimidazol-1-ium-5-sulfonamide; 4-methylbenzenesulfonate CAS Name: 1,3-diethyl-2-methyl-N-phenyl-5-benzimidazol-1-iumsulfonamide; 4-methylbenzenesulfonate IUPAC Name: 1,3-diethyl-2-methyl-N-phenylbenzimidazol-1-ium-5-sulfonamide; 4-methylbenzenesulfonate Traditional Name: 1,3-diethyl-2-methyl-N-phenyl-benzimidazol-1-ium-5-sulfonamide tosylate Formula: C25H29N3O5S2 MolecularWeight: 515.64486

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=[N+](C2=C1C=C(C=C2)S(=O)(=O)NC3=CC=CC=C3)CC)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCN1C(=[N+](C2=C1C=C(C=C2)S(=O)(=O)NC3=CC=CC=C3)CC)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C18H22N3O2S.C7H8O3S/c1-4-20-14(3)21(5-2)18-13-16(11-12-17(18)20)24(22,23)19-15-9-7-6-8-10-15;1-6-2-4-7(5-3-6)11(8,9)10/h6-13,19H,4-5H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1