N1,N4-bis[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate

Systemtic Name: N1,N4-bis[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1,N4-bis[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]terephthalamide; 4-methylbenzenesulfonate CAS Name: N1,N4-bis[4-[(1-propyl-4-pyridin-1-iumyl)amino]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]terephthalamide ditosylate Formula: C50H52N6O8S2 MolecularWeight: 929.11328

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC5=CC=[N+](C=C5)CCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCC[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC5=CC=[N+](C=C5)CCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C36H36N6O2.2C7H8O3S/c1-3-21-41-23-17-33(18-24-41)37-29-9-13-31(14-10-29)39-35(43)27-5-7-28(8-6-27)36(44)40-32-15-11-30(12-16-32)38-34-19-25-42(22-4-2)26-20-34;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-20,23-26H,3-4,21-22H2,1-2H3,(H2,39,40,43,44);2*2-5H,1H3,(H,8,9,10)