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

Systemtic Name: 2-methoxy-N1,N4-bis[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: 2-methoxy-N1,N4-bis[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide; 4-methylbenzenesulfonate CAS Name: 2-methoxy-N1,N4-bis[4-[[(1-methyl-3-pyridin-1-iumyl)amino]-oxomethyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 2-methoxy-1-N,4-N-bis[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: 2-methoxy-N,N'-bis[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide ditosylate Formula: C49H46N6O11S2 MolecularWeight: 959.05314

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(=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)C)OC

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(=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)C)OC

InChI

InChI=1S/C35H30N6O5.2C7H8O3S/c1-40-18-4-6-28(21-40)38-32(42)23-8-13-26(14-9-23)36-34(44)25-12-17-30(31(20-25)46-3)35(45)37-27-15-10-24(11-16-27)33(43)39-29-7-5-19-41(2)22-29;2*1-6-2-4-7(5-3-6)11(8,9)10/h4-22H,1-3H3,(H2-2,36,37,38,39,42,43,44,45);2*2-5H,1H3,(H,8,9,10)