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

Systemtic Name: N1,N4-bis(1-pentylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1,N4-bis(1-pentylquinolin-1-ium-6-yl)terephthalamide; 4-methylbenzenesulfonate CAS Name: N1,N4-bis(1-pentyl-6-quinolin-1-iumyl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N,4-N-bis(1-pentylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis(1-amylquinolin-1-ium-6-yl)terephthalamide ditosylate Formula: C50H54N4O8S2 MolecularWeight: 903.11576

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C36H38N4O2.2C7H8O3S/c1-3-5-7-21-39-23-9-11-29-25-31(17-19-33(29)39)37-35(41)27-13-15-28(16-14-27)36(42)38-32-18-20-34-30(26-32)12-10-24-40(34)22-8-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h9-20,23-26H,3-8,21-22H2,1-2H3;2*2-5H,1H3,(H,8,9,10)