N-(2-hydroxy-2-propylpentyl)-1-oxidopyridin-1-ium-3-carboxamide

C14H22N2O3 — CID 111485093

IUPACN-(2-hydroxy-2-propylpentyl)-1-oxidopyridin-1-ium-3-carboxamide
SMILESCCCC(O)(CCC)CNC(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C14H22N2O3/c1-3-7-14(18,8-4-2)11-15-13(17)12-6-5-9-16(19)10-12/h5-6,9-10,18H,3-4,7-8,11H2,1-2H3,(H,15,17)
InChIKeyURCQMFFHSGKWBZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.38
Rot. Bonds7

About N-(2-hydroxy-2-propylpentyl)-1-oxidopyridin-1-ium-3-carboxamide

N-(2-hydroxy-2-propylpentyl)-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 111485093) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is N-(2-hydroxy-2-propylpentyl)-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-propylpentyl)-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID111485093
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC NameN-(2-hydroxy-2-propylpentyl)-1-oxidopyridin-1-ium-3-carboxamide
SMILESCCCC(O)(CCC)CNC(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C14H22N2O3/c1-3-7-14(18,8-4-2)11-15-13(17)12-6-5-9-16(19)10-12/h5-6,9-10,18H,3-4,7-8,11H2,1-2H3,(H,15,17)
InChIKeyURCQMFFHSGKWBZ-UHFFFAOYSA-N
XLogP1.38
TPSA76.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.38
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-2,5-dimethylhexyl)-1-oxidopyridin-1-ium-3-carboxamide
CID 111485416
N'-methyl-1-oxidopyridin-1-ium-3-carbohydrazide
CID 95931565
N-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide
CID 111444852
N-(2-hydroxy-2-propylpentyl)-1-methyl-2-oxopyridine-4-carboxamide
CID 111444713
N-(2-ethyl-2-hydroxybutyl)-3-fluorobenzamide
CID 65111998
N-(2-ethoxyphenyl)-1-oxidopyridin-1-ium-3-carboxamide
CID 47097031
N-[2-[[2-(5-fluoro-2-pyridinyl)acetyl]amino]-2-methylpropyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 167979889
3-hydroxy-N-(2-hydroxy-2-propylpentyl)-5-methylbenzamide
CID 111578629
3-N-(2-ethyl-2-hydroxybutyl)-1-N-methylbenzene-1,3-dicarboxamide
CID 111483358
6-[(2-hydroxy-2-propylpentyl)carbamoyl]pyridine-2-carboxylic acid
CID 119186122
6-fluoro-N-(2-hydroxy-2-propylpentyl)pyridine-2-carboxamide
CID 109389045
N-(4-bromo-2-ethylphenyl)-1-oxidopyridin-1-ium-3-carboxamide
CID 50739996

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-propylpentyl)-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-(2-hydroxy-2-propylpentyl)-1-oxidopyridin-1-ium-3-carboxamide (CID 111485093) is N-(2-hydroxy-2-propylpentyl)-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-propylpentyl)-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-propylpentyl)-1-oxidopyridin-1-ium-3-carboxamide is CCCC(O)(CCC)CNC(=O)c1ccc[n+]([O-])c1.
What is the InChIKey of N-(2-hydroxy-2-propylpentyl)-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is URCQMFFHSGKWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-7-14(18,8-4-2)11-15-13(17)12-6-5-9-16(19)10-12/h5-6,9-10,18H,3-4,7-8,11H2,1-2H3,(H,15,17).
What are the key properties of N-(2-hydroxy-2-propylpentyl)-1-oxidopyridin-1-ium-3-carboxamide?
N-(2-hydroxy-2-propylpentyl)-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 266.34 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-propylpentyl)-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 111485093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).