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

Systemtic Name: 4-methylbenzenesulfonate; N4-(1-propylpyridin-1-ium-3-yl)-N1-[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide Openeye Name: 4-methylbenzenesulfonate; N4-(1-propylpyridin-1-ium-3-yl)-N1-[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide CAS Name: 4-methylbenzenesulfonate; N1-[4-[oxo-[(1-propyl-3-pyridin-1-iumyl)amino]methyl]phenyl]-N4-(1-propyl-3-pyridin-1-iumyl)benzene-1,4-dicarboxamide IUPAC Name: 4-methylbenzenesulfonate; 4-N-(1-propylpyridin-1-ium-3-yl)-1-N-[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide Traditional Name: N'-(1-propylpyridin-1-ium-3-yl)-N-[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide ditosylate Formula: C45H47N5O9S2 MolecularWeight: 866.01278

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)C(=O)NC3=CC=C(C=C3)C(=O)NC4=C[N+](=CC=C4)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)C(=O)NC3=CC=C(C=C3)C(=O)NC4=C[N+](=CC=C4)CCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C31H31N5O3.2C7H8O3S/c1-3-17-35-19-5-7-27(21-35)33-30(38)24-11-9-23(10-12-24)29(37)32-26-15-13-25(14-16-26)31(39)34-28-8-6-20-36(22-28)18-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-16,19-22H,3-4,17-18H2,1-2H3,(H-2,32,33,34,37,38,39);2*2-5H,1H3,(H,8,9,10)