docosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

C33H59IN2O3 — CID 15724579

IUPACdocosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O.[I-]
InChIInChI=1S/C33H59N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-29-38-33(37)35(31(3)36)30-32-27-24-25-28-34(32)5-2;/h24-25,27-28H,4-23,26,29-30H2,1-3H3;1H/q+1;/p-1
InChIKeyLBGXFPQLHVINGI-UHFFFAOYSA-M
MW658.75 g/mol
LogP6.30
Rot. Bonds24

About docosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

docosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (PubChem CID 15724579) has the molecular formula C33H59IN2O3 and a molecular weight of 658.75 g/mol. Its IUPAC name is docosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.

Molecular Properties

Compound Namedocosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
PubChem CID15724579
Molecular FormulaC33H59IN2O3
Molecular Weight658.75 g/mol
Exact Mass658.36
IUPAC Namedocosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O.[I-]
InChIInChI=1S/C33H59N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-29-38-33(37)35(31(3)36)30-32-27-24-25-28-34(32)5-2;/h24-25,27-28H,4-23,26,29-30H2,1-3H3;1H/q+1;/p-1
InChIKeyLBGXFPQLHVINGI-UHFFFAOYSA-M
XLogP6.30
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

icosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 15724577
2-(2-hexadecoxyethoxy)ethyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 19886475
(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 19015138
2-[2-[acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxyethoxy]ethyl 2,2-dimethylpropanoate
CID 15724562
[(2S,5S)-5-pentadecyloxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 70369742
[4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 14785976
[(2S,5R)-5-(heptadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 70369761
[(2S,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 54253159
[4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride
CID 70341637
2-[2-(heptadecylcarbamoyloxy)ethylsulfanyl]ethyl N-(2,2-dimethylpropanoyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 15724572
N-(3-tert-butyl-2-tetradecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide iodide
CID 19015922
[1-cyclopentyl-2-(octadecylcarbamoyloxy)ethyl] N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 70342350

Frequently Asked Questions

What is the IUPAC name of docosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
The IUPAC name of docosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (CID 15724579) is docosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.
What is the SMILES notation for docosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
The canonical SMILES for docosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is CCCCCCCCCCCCCCCCCCCCCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O.[I-].
What is the InChIKey of docosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
The InChIKey is LBGXFPQLHVINGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H59N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-29-38-33(37)35(31(3)36)30-32-27-24-25-28-34(32)5-2;/h24-25,27-28H,4-23,26,29-30H2,1-3H3;1H/q+1;/p-1.
What are the key properties of docosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
docosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide has a molecular weight of 658.75 g/mol, XLogP of 6.30, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is sourced from PubChem (CID 15724579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).