N1,N4-bis[4-(4-azanyl-2-azanylidene-1-propyl-pyrimidin-5-yl)phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonic acid

Systemtic Name: N1,N4-bis[4-(4-azanyl-2-azanylidene-1-propyl-pyrimidin-5-yl)phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonic acid Openeye Name: N1,N4-bis[4-(4-amino-2-imino-1-propyl-pyrimidin-5-yl)phenyl]terephthalamide; 4-methylbenzenesulfonic acid CAS Name: N1,N4-bis[4-(4-amino-2-imino-1-propyl-5-pyrimidinyl)phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonic acid IUPAC Name: 1-N,4-N-bis[4-(4-amino-2-imino-1-propylpyrimidin-5-yl)phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonic acid Traditional Name: N,N'-bis[4-(4-amino-2-imino-1-propyl-pyrimidin-5-yl)phenyl]terephthalamide; tosylic acid Formula: C48H52N10O8S2 MolecularWeight: 961.11868

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C=C(C(=NC1=N)N)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=CN(C(=N)N=C5N)CCC.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CCCN1C=C(C(=NC1=N)N)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=CN(C(=N)N=C5N)CCC.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C34H36N10O2.2C7H8O3S/c1-3-17-43-19-27(29(35)41-33(43)37)21-9-13-25(14-10-21)39-31(45)23-5-7-24(8-6-23)32(46)40-26-15-11-22(12-16-26)28-20-44(18-4-2)34(38)42-30(28)36;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-16,19-20H,3-4,17-18H2,1-2H3,(H,39,45)(H,40,46)(H3,35,37,41)(H3,36,38,42);2*2-5H,1H3,(H,8,9,10)