N1,N4-bis(1-hexylquinolin-1-ium-7-yl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate

Systemtic Name: N1,N4-bis(1-hexylquinolin-1-ium-7-yl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1,N4-bis(1-hexylquinolin-1-ium-7-yl)terephthalamide; 4-methylbenzenesulfonate CAS Name: N1,N4-bis(1-hexyl-7-quinolin-1-iumyl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N,4-N-bis(1-hexylquinolin-1-ium-7-yl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis(1-hexylquinolin-1-ium-7-yl)terephthalamide ditosylate Formula: C52H58N4O8S2 MolecularWeight: 931.16892

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC[N+]1=CC=CC2=C1C=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC5=C(C=CC=[N+]5CCCCCC)C=C4.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCC[N+]1=CC=CC2=C1C=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC5=C(C=CC=[N+]5CCCCCC)C=C4.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C38H42N4O2.2C7H8O3S/c1-3-5-7-9-23-41-25-11-13-29-19-21-33(27-35(29)41)39-37(43)31-15-17-32(18-16-31)38(44)40-34-22-20-30-14-12-26-42(36(30)28-34)24-10-8-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h11-22,25-28H,3-10,23-24H2,1-2H3;2*2-5H,1H3,(H,8,9,10)