N-(2-hydroxy-2,5-dimethylhexyl)-1-oxidopyridin-1-ium-3-carboxamide

C14H22N2O3 — CID 111485416

IUPACN-(2-hydroxy-2,5-dimethylhexyl)-1-oxidopyridin-1-ium-3-carboxamide
SMILESCC(C)CCC(C)(O)CNC(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C14H22N2O3/c1-11(2)6-7-14(3,18)10-15-13(17)12-5-4-8-16(19)9-12/h4-5,8-9,11,18H,6-7,10H2,1-3H3,(H,15,17)
InChIKeyKCGPPMIOVACTKI-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.24
Rot. Bonds6

About N-(2-hydroxy-2,5-dimethylhexyl)-1-oxidopyridin-1-ium-3-carboxamide

N-(2-hydroxy-2,5-dimethylhexyl)-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 111485416) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is N-(2-hydroxy-2,5-dimethylhexyl)-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2,5-dimethylhexyl)-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID111485416
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC NameN-(2-hydroxy-2,5-dimethylhexyl)-1-oxidopyridin-1-ium-3-carboxamide
SMILESCC(C)CCC(C)(O)CNC(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C14H22N2O3/c1-11(2)6-7-14(3,18)10-15-13(17)12-5-4-8-16(19)9-12/h4-5,8-9,11,18H,6-7,10H2,1-3H3,(H,15,17)
InChIKeyKCGPPMIOVACTKI-UHFFFAOYSA-N
XLogP1.24
TPSA76.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-2-propylpentyl)-1-oxidopyridin-1-ium-3-carboxamide
CID 111485093
3-hydroxy-N-(2-hydroxy-2,5-dimethylhexyl)benzamide
CID 110025600
3-(dimethylamino)-N-(2-hydroxy-2,5-dimethylhexyl)benzamide
CID 111485472
N-(2-hydroxy-2,5-dimethylhexyl)thiophene-3-carboxamide
CID 111485327
3-[(dimethylamino)methyl]-N-(2-hydroxy-2,5-dimethylhexyl)benzamide
CID 111485450
2-cyano-N-(2-hydroxy-2,5-dimethylhexyl)benzamide
CID 111825762
N-(2-hydroxy-2,5-dimethylhexyl)pyridine-2-carboxamide
CID 111485413
N-(2-hydroxy-2,5-dimethylhexyl)-4-(1,2,4-triazol-4-yl)benzamide
CID 111485349
N'-methyl-1-oxidopyridin-1-ium-3-carbohydrazide
CID 95931565
N-(2-hydroxy-2,5-dimethylhexyl)-3-(1,2,4-triazol-1-yl)benzamide
CID 111485159
N-(2-hydroxy-2,5-dimethylhexyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 111595875
N-(2-hydroxy-2,5-dimethylhexyl)-4-oxo-1H-quinoline-3-carboxamide
CID 111485393

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2,5-dimethylhexyl)-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-(2-hydroxy-2,5-dimethylhexyl)-1-oxidopyridin-1-ium-3-carboxamide (CID 111485416) is N-(2-hydroxy-2,5-dimethylhexyl)-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2,5-dimethylhexyl)-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-(2-hydroxy-2,5-dimethylhexyl)-1-oxidopyridin-1-ium-3-carboxamide is CC(C)CCC(C)(O)CNC(=O)c1ccc[n+]([O-])c1.
What is the InChIKey of N-(2-hydroxy-2,5-dimethylhexyl)-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is KCGPPMIOVACTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-11(2)6-7-14(3,18)10-15-13(17)12-5-4-8-16(19)9-12/h4-5,8-9,11,18H,6-7,10H2,1-3H3,(H,15,17).
What are the key properties of N-(2-hydroxy-2,5-dimethylhexyl)-1-oxidopyridin-1-ium-3-carboxamide?
N-(2-hydroxy-2,5-dimethylhexyl)-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 266.34 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2,5-dimethylhexyl)-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 111485416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).