4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide

C28H23N6O3+ — CID 67199735

About 4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide

4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide (PubChem CID 67199735) has the molecular formula C28H23N6O3+ and a molecular weight of 491.53 g/mol. Its IUPAC name is 4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide
• PubChem CID: 67199735
• Molecular Formula: C28H23N6O3+
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.18
• IUPAC Name: 4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide
• SMILES: C[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4ccnc5ccc([N+](=O)[O-])cc45)cc3)cc2)cc1
• InChI: InChI=1S/C28H22N6O3/c1-33-16-13-23(14-17-33)30-20-4-2-19(3-5-20)28(35)32-22-8-6-21(7-9-22)31-27-12-15-29-26-11-10-24(34(36)37)18-25(26)27/h2-18H,1H3,(H2,29,31,32,35)/p+1
• InChIKey: NYNILJNJMWFAKG-UHFFFAOYSA-O
• XLogP: 5.71
• TPSA: 113.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide?

The IUPAC name of 4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide (CID 67199735) is 4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide.

What is the SMILES notation for 4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide?

The canonical SMILES for 4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide is C[n+]1ccc(Nc2ccc(C(=O)Nc3ccc(Nc4ccnc5ccc([N+](=O)[O-])cc45)cc3)cc2)cc1.

What is the InChIKey of 4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide?

The InChIKey is NYNILJNJMWFAKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H22N6O3/c1-33-16-13-23(14-17-33)30-20-4-2-19(3-5-20)28(35)32-22-8-6-21(7-9-22)31-27-12-15-29-26-11-10-24(34(36)37)18-25(26)27/h2-18H,1H3,(H2,29,31,32,35)/p+1.

What are the key properties of 4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide?

4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide has a molecular weight of 491.53 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide is sourced from PubChem (CID 67199735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).