N1,N4-bis[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate

Systemtic Name: N1,N4-bis[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1,N4-bis[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide; 4-methylbenzenesulfonate CAS Name: N1,N4-bis[4-[oxo-[(1-propyl-3-pyridin-1-iumyl)amino]methyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide ditosylate Formula: C52H52N6O10S2 MolecularWeight: 985.13348

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C38H36N6O4.2C7H8O3S/c1-3-21-43-23-5-7-33(25-43)41-37(47)29-13-17-31(18-14-29)39-35(45)27-9-11-28(12-10-27)36(46)40-32-19-15-30(16-20-32)38(48)42-34-8-6-24-44(26-34)22-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-20,23-26H,3-4,21-22H2,1-2H3,(H2-2,39,40,41,42,45,46,47,48);2*2-5H,1H3,(H,8,9,10)