7-[(R)-(2,6-dichlorophenyl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol

C22H18Cl2N3O+ — CID 7031422

About 7-[(R)-(2,6-dichlorophenyl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol

7-[(R)-(2,6-dichlorophenyl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol (PubChem CID 7031422) has the molecular formula C22H18Cl2N3O+ and a molecular weight of 411.31 g/mol. Its IUPAC name is 7-[(R)-(2,6-dichlorophenyl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol.

Molecular Properties

• Compound Name: 7-[(R)-(2,6-dichlorophenyl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol
• PubChem CID: 7031422
• Molecular Formula: C22H18Cl2N3O+
• Molecular Weight: 411.31 g/mol
• Exact Mass: 410.08
• IUPAC Name: 7-[(R)-(2,6-dichlorophenyl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol
• SMILES: Cc1cc[nH+]c(N[C@H](c2ccc3cccnc3c2O)c2c(Cl)cccc2Cl)c1
• InChI: InChI=1S/C22H17Cl2N3O/c1-13-9-11-25-18(12-13)27-21(19-16(23)5-2-6-17(19)24)15-8-7-14-4-3-10-26-20(14)22(15)28/h2-12,21,28H,1H3,(H,25,27)/p+1/t21-/m1/s1
• InChIKey: LNQAUBSYKUMDRN-OAQYLSRUSA-O
• XLogP: 5.57
• TPSA: 59.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.31
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(R)-(2,6-dichlorophenyl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol?

The IUPAC name of 7-[(R)-(2,6-dichlorophenyl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol (CID 7031422) is 7-[(R)-(2,6-dichlorophenyl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol.

What is the SMILES notation for 7-[(R)-(2,6-dichlorophenyl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol?

The canonical SMILES for 7-[(R)-(2,6-dichlorophenyl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol is Cc1cc[nH+]c(N[C@H](c2ccc3cccnc3c2O)c2c(Cl)cccc2Cl)c1.

What is the InChIKey of 7-[(R)-(2,6-dichlorophenyl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol?

The InChIKey is LNQAUBSYKUMDRN-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H17Cl2N3O/c1-13-9-11-25-18(12-13)27-21(19-16(23)5-2-6-17(19)24)15-8-7-14-4-3-10-26-20(14)22(15)28/h2-12,21,28H,1H3,(H,25,27)/p+1/t21-/m1/s1.

What are the key properties of 7-[(R)-(2,6-dichlorophenyl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol?

7-[(R)-(2,6-dichlorophenyl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol has a molecular weight of 411.31 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(R)-(2,6-dichlorophenyl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol is sourced from PubChem (CID 7031422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).