2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate

C21H35N2O3+ — CID 22660

💊View drug profile → lapyrium chloride
IUPAC2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1
InChIInChI=1S/C21H34N2O3/c1-2-3-4-5-6-7-8-9-11-14-21(25)26-18-15-22-20(24)19-23-16-12-10-13-17-23/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3/p+1
InChIKeyUGJWZYARKOFRDB-UHFFFAOYSA-O
MW363.52 g/mol
LogP3.55
Rot. Bonds15

About 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate

2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate (PubChem CID 22660) has the molecular formula C21H35N2O3+ and a molecular weight of 363.52 g/mol. Its IUPAC name is 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate.

Molecular Properties

Compound Name2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate
PubChem CID22660
Molecular FormulaC21H35N2O3+
Molecular Weight363.52 g/mol
Exact Mass363.26
IUPAC Name2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1
InChIInChI=1S/C21H34N2O3/c1-2-3-4-5-6-7-8-9-11-14-21(25)26-18-15-22-20(24)19-23-16-12-10-13-17-23/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3/p+1
InChIKeyUGJWZYARKOFRDB-UHFFFAOYSA-O
XLogP3.55
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Lapyrium Chloride
CID 22659
Steapyrium Chloride
CID 61747
N-(5-((2-Methylene-3-(((octadecylamino)carbonyl)oxy)propoxy)carbonyl)pentyl)pyridinium
CID 194937
3-(Octadecanoylamino)propyl 2-pyridin-1-ium-1-ylethyl phosphate
CID 23240759
[3-(Octadecylcarbamoyloxymethyl)oxetan-3-yl]methyl 6-pyridin-1-ium-1-ylhexanoate bromide
CID 44267840
Undecoylium chloride iodine complex
CID 14930
methyl (2R)-2-[[9-(hydroxyamino)-9-oxononanoyl]amino]-3-pyridin-2-ylpropanoate
CID 25225123
2-[2-(pentadecoxycarbonylamino)ethoxy]ethyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 44340910
methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-pyridin-2-ylpropanoate
CID 56943025
methyl (2S)-2-[[9-(hydroxyamino)-9-oxononanoyl]amino]-3-pyridin-2-ylpropanoate
CID 73352206
methyl (2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-pyridin-2-ylpropanoate
CID 162656873
N-dodecyl-2-pyridin-1-ium-1-yl-acetamide
CID 5272257

Frequently Asked Questions

What is the IUPAC name of 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate?
The IUPAC name of 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate (CID 22660) is 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate.
What is the SMILES notation for 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate?
The canonical SMILES for 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate is CCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1.
What is the InChIKey of 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate?
The InChIKey is UGJWZYARKOFRDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H34N2O3/c1-2-3-4-5-6-7-8-9-11-14-21(25)26-18-15-22-20(24)19-23-16-12-10-13-17-23/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3/p+1.
What are the key properties of 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate?
2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate has a molecular weight of 363.52 g/mol, XLogP of 3.55, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl dodecanoate is sourced from PubChem (CID 22660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).