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

Systemtic Name: N1,N4-bis[4-(4-azanyl-2-azanylidene-1-methyl-pyrimidin-5-yl)phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonic acid Openeye Name: N1,N4-bis[4-(4-amino-2-imino-1-methyl-pyrimidin-5-yl)phenyl]terephthalamide; 4-methylbenzenesulfonic acid CAS Name: N1,N4-bis[4-(4-amino-2-imino-1-methyl-5-pyrimidinyl)phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonic acid IUPAC Name: 1-N,4-N-bis[4-(4-amino-2-imino-1-methylpyrimidin-5-yl)phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonic acid Traditional Name: N,N'-bis[4-(4-amino-2-imino-1-methyl-pyrimidin-5-yl)phenyl]terephthalamide; tosylic acid 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.CN1C=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)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CN1C=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)C

InChI

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