6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;2-hydroxyethylazanium

C26H41N3O5 — CID 139036825

IUPAC6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;2-hydroxyethylazanium
SMILESCc1cc(C2CCCCC2)n(O)c(=O)c1.Cc1cc(C2CCCCC2)n([O-])c(=O)c1.[NH3+]CCO
InChIInChI=1S/C12H17NO2.C12H16NO2.C2H7NO/c2*1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;3-1-2-4/h7-8,10,15H,2-6H2,1H3;7-8,10H,2-6H2,1H3;4H,1-3H2/q;-1;/p+1
InChIKeyUMDFIGNYYISSEE-UHFFFAOYSA-O
MW475.63 g/mol
LogP3.21
Rot. Bonds3

About 6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;2-hydroxyethylazanium

6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;2-hydroxyethylazanium (PubChem CID 139036825) has the molecular formula C26H41N3O5 and a molecular weight of 475.63 g/mol. Its IUPAC name is 6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;2-hydroxyethylazanium.

Molecular Properties

Compound Name6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;2-hydroxyethylazanium
PubChem CID139036825
Molecular FormulaC26H41N3O5
Molecular Weight475.63 g/mol
Exact Mass475.30
IUPAC Name6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;2-hydroxyethylazanium
SMILESCc1cc(C2CCCCC2)n(O)c(=O)c1.Cc1cc(C2CCCCC2)n([O-])c(=O)c1.[NH3+]CCO
InChIInChI=1S/C12H17NO2.C12H16NO2.C2H7NO/c2*1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;3-1-2-4/h7-8,10,15H,2-6H2,1H3;7-8,10H,2-6H2,1H3;4H,1-3H2/q;-1;/p+1
InChIKeyUMDFIGNYYISSEE-UHFFFAOYSA-O
XLogP3.21
TPSA135.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;2-hydroxyethylazanium?
The IUPAC name of 6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;2-hydroxyethylazanium (CID 139036825) is 6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;2-hydroxyethylazanium.
What is the SMILES notation for 6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;2-hydroxyethylazanium?
The canonical SMILES for 6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;2-hydroxyethylazanium is Cc1cc(C2CCCCC2)n(O)c(=O)c1.Cc1cc(C2CCCCC2)n([O-])c(=O)c1.[NH3+]CCO.
What is the InChIKey of 6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;2-hydroxyethylazanium?
The InChIKey is UMDFIGNYYISSEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17NO2.C12H16NO2.C2H7NO/c2*1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;3-1-2-4/h7-8,10,15H,2-6H2,1H3;7-8,10H,2-6H2,1H3;4H,1-3H2/q;-1;/p+1.
What are the key properties of 6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;2-hydroxyethylazanium?
6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;2-hydroxyethylazanium has a molecular weight of 475.63 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one;6-cyclohexyl-4-methyl-1-oxidopyridin-2-one;2-hydroxyethylazanium is sourced from PubChem (CID 139036825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).