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

C22H20FN3O+2 — CID 4748932

IUPAC7-[(4-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-1-ium-8-ol
SMILESCc1cccc(NC(c2ccc(F)cc2)c2ccc3ccc[nH+]c3c2O)[nH+]1
InChIInChI=1S/C22H18FN3O/c1-14-4-2-6-19(25-14)26-20(16-7-10-17(23)11-8-16)18-12-9-15-5-3-13-24-21(15)22(18)27/h2-13,20,27H,1H3,(H,25,26)/p+2
InChIKeyQFWYBZBGLVKJGT-UHFFFAOYSA-P
MW361.42 g/mol
LogP3.82
Rot. Bonds4

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

7-[(4-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-1-ium-8-ol (PubChem CID 4748932) has the molecular formula C22H20FN3O+2 and a molecular weight of 361.42 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-1-ium-8-ol.

Molecular Properties

Compound Name7-[(4-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-1-ium-8-ol
PubChem CID4748932
Molecular FormulaC22H20FN3O+2
Molecular Weight361.42 g/mol
Exact Mass361.16
IUPAC Name7-[(4-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-1-ium-8-ol
SMILESCc1cccc(NC(c2ccc(F)cc2)c2ccc3ccc[nH+]c3c2O)[nH+]1
InChIInChI=1S/C22H18FN3O/c1-14-4-2-6-19(25-14)26-20(16-7-10-17(23)11-8-16)18-12-9-15-5-3-13-24-21(15)22(18)27/h2-13,20,27H,1H3,(H,25,26)/p+2
InChIKeyQFWYBZBGLVKJGT-UHFFFAOYSA-P
XLogP3.82
TPSA60.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-1-ium-8-ol?
The IUPAC name of 7-[(4-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-1-ium-8-ol (CID 4748932) is 7-[(4-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-1-ium-8-ol.
What is the SMILES notation for 7-[(4-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-1-ium-8-ol?
The canonical SMILES for 7-[(4-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-1-ium-8-ol is Cc1cccc(NC(c2ccc(F)cc2)c2ccc3ccc[nH+]c3c2O)[nH+]1.
What is the InChIKey of 7-[(4-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-1-ium-8-ol?
The InChIKey is QFWYBZBGLVKJGT-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H18FN3O/c1-14-4-2-6-19(25-14)26-20(16-7-10-17(23)11-8-16)18-12-9-15-5-3-13-24-21(15)22(18)27/h2-13,20,27H,1H3,(H,25,26)/p+2.
What are the key properties of 7-[(4-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-1-ium-8-ol?
7-[(4-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-1-ium-8-ol has a molecular weight of 361.42 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-1-ium-8-ol is sourced from PubChem (CID 4748932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).