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

Systemtic Name: N1,N4-bis[4-[(2-azanyl-1-ethyl-pyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1,N4-bis[4-[(2-amino-1-ethyl-pyrimidin-1-ium-4-yl)amino]phenyl]terephthalamide; 4-methylbenzenesulfonate CAS Name: N1,N4-bis[4-[(2-amino-1-ethyl-4-pyrimidin-1-iumyl)amino]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N,4-N-bis[4-[(2-amino-1-ethylpyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis[4-[(2-amino-1-ethyl-pyrimidin-1-ium-4-yl)amino]phenyl]terephthalamide ditosylate Formula: C46H48N10O8S2 MolecularWeight: 933.06552

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C32H32N10O2.2C7H8O3S/c1-3-41-19-17-27(39-31(41)33)35-23-9-13-25(14-10-23)37-29(43)21-5-7-22(8-6-21)30(44)38-26-15-11-24(12-16-26)36-28-18-20-42(4-2)32(34)40-28;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-20H,3-4H2,1-2H3,(H6,33,34,35,36,37,38,39,40,43,44);2*2-5H,1H3,(H,8,9,10)