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

C46H44N6O8S2 — CID 21123951

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

1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (PubChem CID 21123951) has the molecular formula C46H44N6O8S2 and a molecular weight of 873.03 g/mol. Its IUPAC name is 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate).

Molecular Properties

• Compound Name: 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
• PubChem CID: 21123951
• Molecular Formula: C46H44N6O8S2
• Molecular Weight: 873.03 g/mol
• Exact Mass: 872.27
• IUPAC Name: 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
• SMILES: C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C32H28N6O2.2C7H8O3S/c1-37-19-15-29(16-20-37)33-25-7-11-27(12-8-25)35-31(39)23-3-5-24(6-4-23)32(40)36-28-13-9-26(10-14-28)34-30-17-21-38(2)22-18-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,1-2H3,(H2,35,36,39,40);2*2-5H,1H3,(H,8,9,10)
• InChIKey: NBEWTNPULYIPET-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 204.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.03
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?

The IUPAC name of 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) (CID 21123951) is 1-N,4-N-bis[4-[(1-methylpyridin-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-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)?

The canonical SMILES for 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)cc5)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.

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

The InChIKey is NBEWTNPULYIPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O2.2C7H8O3S/c1-37-19-15-29(16-20-37)33-25-7-11-27(12-8-25)35-31(39)23-3-5-24(6-4-23)32(40)36-28-13-9-26(10-14-28)34-30-17-21-38(2)22-18-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,1-2H3,(H2,35,36,39,40);2*2-5H,1H3,(H,8,9,10).

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

1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) has a molecular weight of 873.03 g/mol, XLogP of 7.13, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 21123951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).