bis(N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(7-nitroquinolin-4-yl)amino]benzamide) dichloride

C56H46Cl2N12O6 — CID 86621639

About bis(N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(7-nitroquinolin-4-yl)amino]benzamide) dichloride

bis(N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(7-nitroquinolin-4-yl)amino]benzamide) dichloride (PubChem CID 86621639) has the molecular formula C56H46Cl2N12O6 and a molecular weight of 1053.97 g/mol. Its IUPAC name is bis(N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(7-nitroquinolin-4-yl)amino]benzamide) dichloride.

Molecular Properties

• Compound Name: bis(N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(7-nitroquinolin-4-yl)amino]benzamide) dichloride
• PubChem CID: 86621639
• Molecular Formula: C56H46Cl2N12O6
• Molecular Weight: 1053.97 g/mol
• Exact Mass: 1052.30
• IUPAC Name: bis(N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(7-nitroquinolin-4-yl)amino]benzamide) dichloride
• SMILES: C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5cc([N+](=O)[O-])ccc45)cc3)cc2)cc1.C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5cc([N+](=O)[O-])ccc45)cc3)cc2)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/2C28H22N6O3.2ClH/c2*1-33-16-13-23(14-17-33)30-20-6-8-22(9-7-20)32-28(35)19-2-4-21(5-3-19)31-26-12-15-29-27-18-24(34(36)37)10-11-25(26)27;;/h2*2-18H,1H3,(H2,29,31,32,35);2*1H
• InChIKey: ZOJKSGOOIXEXLQ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 226.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1053.97
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(7-nitroquinolin-4-yl)amino]benzamide) dichloride?

The IUPAC name of bis(N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(7-nitroquinolin-4-yl)amino]benzamide) dichloride (CID 86621639) is bis(N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(7-nitroquinolin-4-yl)amino]benzamide) dichloride.

What is the SMILES notation for bis(N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(7-nitroquinolin-4-yl)amino]benzamide) dichloride?

The canonical SMILES for bis(N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(7-nitroquinolin-4-yl)amino]benzamide) dichloride is C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5cc([N+](=O)[O-])ccc45)cc3)cc2)cc1.C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5cc([N+](=O)[O-])ccc45)cc3)cc2)cc1.[Cl-].[Cl-].

What is the InChIKey of bis(N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(7-nitroquinolin-4-yl)amino]benzamide) dichloride?

The InChIKey is ZOJKSGOOIXEXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H22N6O3.2ClH/c2*1-33-16-13-23(14-17-33)30-20-6-8-22(9-7-20)32-28(35)19-2-4-21(5-3-19)31-26-12-15-29-27-18-24(34(36)37)10-11-25(26)27;;/h2*2-18H,1H3,(H2,29,31,32,35);2*1H.

What are the key properties of bis(N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(7-nitroquinolin-4-yl)amino]benzamide) dichloride?

bis(N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(7-nitroquinolin-4-yl)amino]benzamide) dichloride has a molecular weight of 1053.97 g/mol, XLogP of 5.42, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(7-nitroquinolin-4-yl)amino]benzamide) dichloride is sourced from PubChem (CID 86621639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).