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

Systemtic Name: N1,N4-bis[4-[(2-azanyl-1-methyl-pyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1,N4-bis[4-[(2-amino-1-methyl-pyrimidin-1-ium-4-yl)amino]phenyl]terephthalamide; 4-methylbenzenesulfonate CAS Name: N1,N4-bis[4-[(2-amino-1-methyl-4-pyrimidin-1-iumyl)amino]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N,4-N-bis[4-[(2-amino-1-methylpyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis[4-[(2-amino-1-methyl-pyrimidin-1-ium-4-yl)amino]phenyl]terephthalamide ditosylate Formula: C44H44N10O8S2 MolecularWeight: 905.01236

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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=C(N=C(C=C1)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)N)N

Isomeric SMILES

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

InChI

InChI=1S/C30H28N10O2.2C7H8O3S/c1-39-17-15-25(37-29(39)31)33-21-7-11-23(12-8-21)35-27(41)19-3-5-20(6-4-19)28(42)36-24-13-9-22(10-14-24)34-26-16-18-40(2)30(32)38-26;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-18H,1-2H3,(H6,31,32,33,34,35,36,37,38,41,42);2*2-5H,1H3,(H,8,9,10)