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

Systemtic Name: N1,N4-bis[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]-2-methoxy-benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1,N4-bis[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]-2-methoxy-terephthalamide; 4-methylbenzenesulfonate CAS Name: N1,N4-bis[4-[[(1-ethyl-3-pyridin-1-iumyl)amino]-oxomethyl]phenyl]-2-methoxybenzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]-2-methoxybenzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]-2-methoxy-terephthalamide ditosylate Formula: C51H50N6O11S2 MolecularWeight: 987.1063

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C37H34N6O5.2C7H8O3S/c1-4-42-20-6-8-30(23-42)40-34(44)25-10-15-28(16-11-25)38-36(46)27-14-19-32(33(22-27)48-3)37(47)39-29-17-12-26(13-18-29)35(45)41-31-9-7-21-43(5-2)24-31;2*1-6-2-4-7(5-3-6)11(8,9)10/h6-24H,4-5H2,1-3H3,(H2-2,38,39,40,41,44,45,46,47);2*2-5H,1H3,(H,8,9,10)