N-[(1-oxidopyridin-1-ium-3-yl)methyl]heptanamide

C13H20N2O2 — CID 18926975

IUPACN-[(1-oxidopyridin-1-ium-3-yl)methyl]heptanamide
SMILESCCCCCCC(=O)NCc1ccc[n+]([O-])c1
InChIInChI=1S/C13H20N2O2/c1-2-3-4-5-8-13(16)14-10-12-7-6-9-15(17)11-12/h6-7,9,11H,2-5,8,10H2,1H3,(H,14,16)
InChIKeyIEXFNIRWFVLKRR-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.91
Rot. Bonds7

About N-[(1-oxidopyridin-1-ium-3-yl)methyl]heptanamide

N-[(1-oxidopyridin-1-ium-3-yl)methyl]heptanamide (PubChem CID 18926975) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is N-[(1-oxidopyridin-1-ium-3-yl)methyl]heptanamide.

Molecular Properties

Compound NameN-[(1-oxidopyridin-1-ium-3-yl)methyl]heptanamide
PubChem CID18926975
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC NameN-[(1-oxidopyridin-1-ium-3-yl)methyl]heptanamide
SMILESCCCCCCC(=O)NCc1ccc[n+]([O-])c1
InChIInChI=1S/C13H20N2O2/c1-2-3-4-5-8-13(16)14-10-12-7-6-9-15(17)11-12/h6-7,9,11H,2-5,8,10H2,1H3,(H,14,16)
InChIKeyIEXFNIRWFVLKRR-UHFFFAOYSA-N
XLogP1.91
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 5078198
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CID 101291080
N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
CID 3350050
N-benzyldocos-13-enamide;hydrochloride
CID 173286408
N-[[3-(chloromethyl)phenyl]methyl]octanamide
CID 114302418
N-[(4-sulfamoylphenyl)methyl]heptanamide
CID 4072326
N-[(4-methylphenyl)methyl]heptanamide
CID 4159981
N-[(4-methylphenyl)methyl]hexadecanamide
CID 11111158
N-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-phenylpentanamide
CID 138013947
N-[(3-hydroxyphenyl)methyl]hexanamide
CID 61017300
N-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide
CID 101291084
3-[(nonanoylamino)methyl]benzoic acid
CID 60894775

Frequently Asked Questions

What is the IUPAC name of N-[(1-oxidopyridin-1-ium-3-yl)methyl]heptanamide?
The IUPAC name of N-[(1-oxidopyridin-1-ium-3-yl)methyl]heptanamide (CID 18926975) is N-[(1-oxidopyridin-1-ium-3-yl)methyl]heptanamide.
What is the SMILES notation for N-[(1-oxidopyridin-1-ium-3-yl)methyl]heptanamide?
The canonical SMILES for N-[(1-oxidopyridin-1-ium-3-yl)methyl]heptanamide is CCCCCCC(=O)NCc1ccc[n+]([O-])c1.
What is the InChIKey of N-[(1-oxidopyridin-1-ium-3-yl)methyl]heptanamide?
The InChIKey is IEXFNIRWFVLKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-2-3-4-5-8-13(16)14-10-12-7-6-9-15(17)11-12/h6-7,9,11H,2-5,8,10H2,1H3,(H,14,16).
What are the key properties of N-[(1-oxidopyridin-1-ium-3-yl)methyl]heptanamide?
N-[(1-oxidopyridin-1-ium-3-yl)methyl]heptanamide has a molecular weight of 236.31 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-oxidopyridin-1-ium-3-yl)methyl]heptanamide is sourced from PubChem (CID 18926975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).