N1,N4-bis[4-(1-methylpyridin-1-ium-2-yl)phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate

Systemtic Name: N1,N4-bis[4-(1-methylpyridin-1-ium-2-yl)phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1,N4-bis[4-(1-methylpyridin-1-ium-2-yl)phenyl]terephthalamide; 4-methylbenzenesulfonate CAS Name: N1,N4-bis[4-(1-methyl-2-pyridin-1-iumyl)phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N,4-N-bis[4-(1-methylpyridin-1-ium-2-yl)phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis[4-(1-methylpyridin-1-ium-2-yl)phenyl]terephthalamide ditosylate Formula: C46H42N4O8S2 MolecularWeight: 842.97768

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC=C1C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=CC=CC=[N+]5C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC=C1C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=CC=CC=[N+]5C

InChI

InChI=1S/C32H26N4O2.2C7H8O3S/c1-35-21-5-3-7-29(35)23-13-17-27(18-14-23)33-31(37)25-9-11-26(12-10-25)32(38)34-28-19-15-24(16-20-28)30-8-4-6-22-36(30)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,1-2H3;2*2-5H,1H3,(H,8,9,10)