1-N,4-N-bis[4-[(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)

C46H48N10O8S2 — CID 21128059

About 1-N,4-N-bis[4-[(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)

1-N,4-N-bis[4-[(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (PubChem CID 21128059) has the molecular formula C46H48N10O8S2 and a molecular weight of 933.09 g/mol. Its IUPAC name is 1-N,4-N-bis[4-[(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate).

Molecular Properties

• Compound Name: 1-N,4-N-bis[4-[(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
• PubChem CID: 21128059
• Molecular Formula: C46H48N10O8S2
• Molecular Weight: 933.09 g/mol
• Exact Mass: 932.31
• IUPAC Name: 1-N,4-N-bis[4-[(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
• SMILES: Cc1cc(Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Nc5cc(C)[n+](C)c(N)n5)cc4)cc3)cc2)nc(N)[n+]1C.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C32H32N10O2.2C7H8O3S/c1-19-17-27(39-31(33)41(19)3)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(2)42(4)32(34)40-28;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-18H,1-4H3,(H6,33,34,35,36,37,38,39,40,43,44);2*2-5H,1H3,(H,8,9,10)
• InChIKey: ZEKIRRYWGQJAMK-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 282.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	933.09
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-[(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?

The IUPAC name of 1-N,4-N-bis[4-[(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (CID 21128059) is 1-N,4-N-bis[4-[(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate).

What is the SMILES notation for 1-N,4-N-bis[4-[(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?

The canonical SMILES for 1-N,4-N-bis[4-[(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is Cc1cc(Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Nc5cc(C)[n+](C)c(N)n5)cc4)cc3)cc2)nc(N)[n+]1C.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 1-N,4-N-bis[4-[(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?

The InChIKey is ZEKIRRYWGQJAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N10O2.2C7H8O3S/c1-19-17-27(39-31(33)41(19)3)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(2)42(4)32(34)40-28;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-18H,1-4H3,(H6,33,34,35,36,37,38,39,40,43,44);2*2-5H,1H3,(H,8,9,10).

What are the key properties of 1-N,4-N-bis[4-[(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?

1-N,4-N-bis[4-[(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) has a molecular weight of 933.09 g/mol, XLogP of 5.70, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-bis[4-[(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 21128059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).