N1,N4-bis[4-[(2-azanyl-1-ethyl-6-methyl-pyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate

Systemtic Name: N1,N4-bis[4-[(2-azanyl-1-ethyl-6-methyl-pyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1,N4-bis[4-[(2-amino-1-ethyl-6-methyl-pyrimidin-1-ium-4-yl)amino]phenyl]terephthalamide; 4-methylbenzenesulfonate CAS Name: N1,N4-bis[4-[(2-amino-1-ethyl-6-methyl-4-pyrimidin-1-iumyl)amino]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N,4-N-bis[4-[(2-amino-1-ethyl-6-methylpyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis[4-[(2-amino-1-ethyl-6-methyl-pyrimidin-1-ium-4-yl)amino]phenyl]terephthalamide ditosylate Formula: C48H52N10O8S2 MolecularWeight: 961.11868

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(N=C(C=C1C)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC5=NC(=[N+](C(=C5)C)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=C(N=C(C=C1C)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC5=NC(=[N+](C(=C5)C)CC)N)N.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C34H36N10O2.2C7H8O3S/c1-5-43-21(3)19-29(41-33(43)35)37-25-11-15-27(16-12-25)39-31(45)23-7-9-24(10-8-23)32(46)40-28-17-13-26(14-18-28)38-30-20-22(4)44(6-2)34(36)42-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-20H,5-6H2,1-4H3,(H6,35,36,37,38,39,40,41,42,45,46);2*2-5H,1H3,(H,8,9,10)