N-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-2-oxooctadecanamide iodide

C26H45IN2O2 — CID 11214900

IUPACN-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-2-oxooctadecanamide iodide
SMILESCCCCCCCCCCCCCCCCC(=O)C(=O)NCCc1cccc[n+]1C.[I-]
InChIInChI=1S/C26H44N2O2.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)26(30)27-22-21-24-19-17-18-23-28(24)2;/h17-19,23H,3-16,20-22H2,1-2H3;1H
InChIKeyFXFWTKLUTJIWFY-UHFFFAOYSA-N
MW544.56 g/mol
LogP2.61
Rot. Bonds19

About N-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-2-oxooctadecanamide iodide

N-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-2-oxooctadecanamide iodide (PubChem CID 11214900) has the molecular formula C26H45IN2O2 and a molecular weight of 544.56 g/mol. Its IUPAC name is N-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-2-oxooctadecanamide iodide.

Molecular Properties

Compound NameN-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-2-oxooctadecanamide iodide
PubChem CID11214900
Molecular FormulaC26H45IN2O2
Molecular Weight544.56 g/mol
Exact Mass544.25
IUPAC NameN-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-2-oxooctadecanamide iodide
SMILESCCCCCCCCCCCCCCCCC(=O)C(=O)NCCc1cccc[n+]1C.[I-]
InChIInChI=1S/C26H44N2O2.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)26(30)27-22-21-24-19-17-18-23-28(24)2;/h17-19,23H,3-16,20-22H2,1-2H3;1H
InChIKeyFXFWTKLUTJIWFY-UHFFFAOYSA-N
XLogP2.61
TPSA50.05 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-tetradecylpyridin-1-ium bromide
CID 57359904
19-(1-methylpyridin-1-ium-2-yl)nonadecanoate
CID 172805806
2-oxo-N-[2-(1H-pyrrol-2-yl)ethyl]hexadecanamide
CID 174517586
2-oxo-N-tetradecyloctadecanamide
CID 87948435
12-(1-methylpyridin-1-ium-2-yl)dodecanoic acid
CID 69480324
N-butyl-2-(1-methylpyridin-1-ium-2-yl)acetamide
CID 71420034
2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-2-yl)ethyl]acetamide iodide
CID 19016372
2-butyl-1-methylpyridin-1-ium chloride
CID 66655977
2-oxo-N-(4-oxooctyl)hexadecanamide
CID 44562729
1-methyl-2-[3-(1-methylpyridin-1-ium-2-yl)propyl]pyridin-1-ium
CID 58017438
methyl 4-(2-oxohexadecanoylamino)butanoate
CID 11360688
N-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-2-oxoheptanamide
CID 158535558

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-2-oxooctadecanamide iodide?
The IUPAC name of N-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-2-oxooctadecanamide iodide (CID 11214900) is N-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-2-oxooctadecanamide iodide.
What is the SMILES notation for N-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-2-oxooctadecanamide iodide?
The canonical SMILES for N-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-2-oxooctadecanamide iodide is CCCCCCCCCCCCCCCCC(=O)C(=O)NCCc1cccc[n+]1C.[I-].
What is the InChIKey of N-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-2-oxooctadecanamide iodide?
The InChIKey is FXFWTKLUTJIWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O2.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25(29)26(30)27-22-21-24-19-17-18-23-28(24)2;/h17-19,23H,3-16,20-22H2,1-2H3;1H.
What are the key properties of N-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-2-oxooctadecanamide iodide?
N-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-2-oxooctadecanamide iodide has a molecular weight of 544.56 g/mol, XLogP of 2.61, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-2-oxooctadecanamide iodide is sourced from PubChem (CID 11214900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).