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

Systemtic Name: N1,N4-bis[3-azanyl-4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1,N4-bis[3-amino-4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide; 4-methylbenzenesulfonate CAS Name: N1,N4-bis[3-amino-4-[[(1-ethyl-3-pyridin-1-iumyl)amino]-oxomethyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N,4-N-bis[3-amino-4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis[3-amino-4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide ditosylate Formula: C50H50N8O10S2 MolecularWeight: 987.1096

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=CC=CC(=C1)NC(=O)C2=C(C=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)N)N.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=C(C=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)N)N.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C36H34N8O4.2C7H8O3S/c1-3-43-17-5-7-27(21-43)41-35(47)29-15-13-25(19-31(29)37)39-33(45)23-9-11-24(12-10-23)34(46)40-26-14-16-30(32(38)20-26)36(48)42-28-8-6-18-44(4-2)22-28;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-22H,3-4H2,1-2H3,(H6-2,37,38,39,40,41,42,45,46,47,48);2*2-5H,1H3,(H,8,9,10)