2-methyl-3-[(3-methylpiperidin-1-ium-1-yl)methyl]quinolin-4-olate

C17H22N2O — CID 44666965

IUPAC2-methyl-3-[(3-methylpiperidin-1-ium-1-yl)methyl]quinolin-4-olate
SMILESCc1nc2ccccc2c([O-])c1C[NH+]1CCCC(C)C1
InChIInChI=1S/C17H22N2O/c1-12-6-5-9-19(10-12)11-15-13(2)18-16-8-4-3-7-14(16)17(15)20/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,18,20)
InChIKeyULYRNJXBIWKSGT-UHFFFAOYSA-N
MW270.38 g/mol
LogP1.43
Rot. Bonds2

About 2-methyl-3-[(3-methylpiperidin-1-ium-1-yl)methyl]quinolin-4-olate

2-methyl-3-[(3-methylpiperidin-1-ium-1-yl)methyl]quinolin-4-olate (PubChem CID 44666965) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 2-methyl-3-[(3-methylpiperidin-1-ium-1-yl)methyl]quinolin-4-olate.

Molecular Properties

Compound Name2-methyl-3-[(3-methylpiperidin-1-ium-1-yl)methyl]quinolin-4-olate
PubChem CID44666965
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name2-methyl-3-[(3-methylpiperidin-1-ium-1-yl)methyl]quinolin-4-olate
SMILESCc1nc2ccccc2c([O-])c1C[NH+]1CCCC(C)C1
InChIInChI=1S/C17H22N2O/c1-12-6-5-9-19(10-12)11-15-13(2)18-16-8-4-3-7-14(16)17(15)20/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,18,20)
InChIKeyULYRNJXBIWKSGT-UHFFFAOYSA-N
XLogP1.43
TPSA40.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-methylpiperidin-1-ium-1-yl)methyl]quinolin-4-olate?
The IUPAC name of 2-methyl-3-[(3-methylpiperidin-1-ium-1-yl)methyl]quinolin-4-olate (CID 44666965) is 2-methyl-3-[(3-methylpiperidin-1-ium-1-yl)methyl]quinolin-4-olate.
What is the SMILES notation for 2-methyl-3-[(3-methylpiperidin-1-ium-1-yl)methyl]quinolin-4-olate?
The canonical SMILES for 2-methyl-3-[(3-methylpiperidin-1-ium-1-yl)methyl]quinolin-4-olate is Cc1nc2ccccc2c([O-])c1C[NH+]1CCCC(C)C1.
What is the InChIKey of 2-methyl-3-[(3-methylpiperidin-1-ium-1-yl)methyl]quinolin-4-olate?
The InChIKey is ULYRNJXBIWKSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-12-6-5-9-19(10-12)11-15-13(2)18-16-8-4-3-7-14(16)17(15)20/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,18,20).
What are the key properties of 2-methyl-3-[(3-methylpiperidin-1-ium-1-yl)methyl]quinolin-4-olate?
2-methyl-3-[(3-methylpiperidin-1-ium-1-yl)methyl]quinolin-4-olate has a molecular weight of 270.38 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-methylpiperidin-1-ium-1-yl)methyl]quinolin-4-olate is sourced from PubChem (CID 44666965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).