N1,N4-bis(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate

Systemtic Name: N1,N4-bis(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1,N4-bis(1-ethylquinolin-1-ium-6-yl)terephthalamide; 4-methylbenzenesulfonate CAS Name: N1,N4-bis(1-ethyl-6-quinolin-1-iumyl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N,4-N-bis(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis(1-ethylquinolin-1-ium-6-yl)terephthalamide ditosylate Formula: C44H42N4O8S2 MolecularWeight: 818.95628

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C30H26N4O2.2C7H8O3S/c1-3-33-17-5-7-23-19-25(13-15-27(23)33)31-29(35)21-9-11-22(12-10-21)30(36)32-26-14-16-28-24(20-26)8-6-18-34(28)4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-20H,3-4H2,1-2H3;2*2-5H,1H3,(H,8,9,10)