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

Systemtic Name: 4-methylbenzenesulfonate; 2-methyl-N1,N4-bis[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide Openeye Name: 4-methylbenzenesulfonate; 2-methyl-N1,N4-bis[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide CAS Name: 4-methylbenzenesulfonate; 2-methyl-N1,N4-bis[4-[oxo-[(1-propyl-3-pyridin-1-iumyl)amino]methyl]phenyl]benzene-1,4-dicarboxamide IUPAC Name: 4-methylbenzenesulfonate; 2-methyl-1-N,4-N-bis[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide Traditional Name: 2-methyl-N,N'-bis[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide ditosylate Formula: C53H54N6O10S2 MolecularWeight: 999.16006

Click to see the large picture

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

InChI

InChI=1S/C39H38N6O4.2C7H8O3S/c1-4-20-44-22-6-8-33(25-44)42-36(46)28-10-15-31(16-11-28)40-38(48)30-14-19-35(27(3)24-30)39(49)41-32-17-12-29(13-18-32)37(47)43-34-9-7-23-45(26-34)21-5-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h6-19,22-26H,4-5,20-21H2,1-3H3,(H2-2,40,41,42,43,46,47,48,49);2*2-5H,1H3,(H,8,9,10)