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

Systemtic Name: 2-chloranyl-N1,N4-bis[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: 2-chloro-N1,N4-bis[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide; 4-methylbenzenesulfonate CAS Name: 2-chloro-N1,N4-bis[4-[oxo-[(1-propyl-3-pyridin-1-iumyl)amino]methyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 2-chloro-1-N,4-N-bis[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: 2-chloro-N,N'-bis[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide ditosylate Formula: C52H51ClN6O10S2 MolecularWeight: 1019.57854

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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)Cl.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)Cl.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C38H35ClN6O4.2C7H8O3S/c1-3-19-44-21-5-7-31(24-44)42-35(46)26-9-14-29(15-10-26)40-37(48)28-13-18-33(34(39)23-28)38(49)41-30-16-11-27(12-17-30)36(47)43-32-8-6-22-45(25-32)20-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-18,21-25H,3-4,19-20H2,1-2H3,(H2-2,40,41,42,43,46,47,48,49);2*2-5H,1H3,(H,8,9,10)