N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide chloride

C30H29ClN6O — CID 71659966

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

N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide chloride (PubChem CID 71659966) has the molecular formula C30H29ClN6O and a molecular weight of 525.06 g/mol. Its IUPAC name is N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide chloride.

Molecular Properties

• Compound Name: N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide chloride
• PubChem CID: 71659966
• Molecular Formula: C30H29ClN6O
• Molecular Weight: 525.06 g/mol
• Exact Mass: 524.21
• IUPAC Name: N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide chloride
• SMILES: CN(C)c1ccc2nccc(Nc3ccc(NC(=O)c4ccc(Nc5cc[n+](C)cc5)cc4)cc3)c2c1.[Cl-]
• InChI: InChI=1S/C30H28N6O.ClH/c1-35(2)26-12-13-28-27(20-26)29(14-17-31-28)33-23-8-10-24(11-9-23)34-30(37)21-4-6-22(7-5-21)32-25-15-18-36(3)19-16-25;/h4-20H,1-3H3,(H2,31,33,34,37);1H
• InChIKey: OHQXLAWTNZELDO-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 73.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.06
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide chloride?

The IUPAC name of N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide chloride (CID 71659966) is N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide chloride.

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

The canonical SMILES for N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide chloride is CN(C)c1ccc2nccc(Nc3ccc(NC(=O)c4ccc(Nc5cc[n+](C)cc5)cc4)cc3)c2c1.[Cl-].

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

The InChIKey is OHQXLAWTNZELDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O.ClH/c1-35(2)26-12-13-28-27(20-26)29(14-17-31-28)33-23-8-10-24(11-9-23)34-30(37)21-4-6-22(7-5-21)32-25-15-18-36(3)19-16-25;/h4-20H,1-3H3,(H2,31,33,34,37);1H.

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

N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide chloride has a molecular weight of 525.06 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide chloride is sourced from PubChem (CID 71659966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).