2-(3-carbamoylpyridin-1-ium-1-yl)ethyl 2-propan-2-ylpentanoate iodide

C16H25IN2O3 — CID 23126884

IUPAC2-(3-carbamoylpyridin-1-ium-1-yl)ethyl 2-propan-2-ylpentanoate iodide
SMILESCCCC(C(=O)OCC[n+]1cccc(C(N)=O)c1)C(C)C.[I-]
InChIInChI=1S/C16H24N2O3.HI/c1-4-6-14(12(2)3)16(20)21-10-9-18-8-5-7-13(11-18)15(17)19;/h5,7-8,11-12,14H,4,6,9-10H2,1-3H3,(H-,17,19);1H
InChIKeyXFWBHZYSNXOWIG-UHFFFAOYSA-N
MW420.29 g/mol
LogP-1.31
Rot. Bonds8

About 2-(3-carbamoylpyridin-1-ium-1-yl)ethyl 2-propan-2-ylpentanoate iodide

2-(3-carbamoylpyridin-1-ium-1-yl)ethyl 2-propan-2-ylpentanoate iodide (PubChem CID 23126884) has the molecular formula C16H25IN2O3 and a molecular weight of 420.29 g/mol. Its IUPAC name is 2-(3-carbamoylpyridin-1-ium-1-yl)ethyl 2-propan-2-ylpentanoate iodide.

Molecular Properties

Compound Name2-(3-carbamoylpyridin-1-ium-1-yl)ethyl 2-propan-2-ylpentanoate iodide
PubChem CID23126884
Molecular FormulaC16H25IN2O3
Molecular Weight420.29 g/mol
Exact Mass420.09
IUPAC Name2-(3-carbamoylpyridin-1-ium-1-yl)ethyl 2-propan-2-ylpentanoate iodide
SMILESCCCC(C(=O)OCC[n+]1cccc(C(N)=O)c1)C(C)C.[I-]
InChIInChI=1S/C16H24N2O3.HI/c1-4-6-14(12(2)3)16(20)21-10-9-18-8-5-7-13(11-18)15(17)19;/h5,7-8,11-12,14H,4,6,9-10H2,1-3H3,(H-,17,19);1H
InChIKeyXFWBHZYSNXOWIG-UHFFFAOYSA-N
XLogP-1.31
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 5-1.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-propylpyridin-1-ium-3-carboxamide bromide
CID 12761071
1-dodecylpyridin-1-ium-3-carboxamide iodide
CID 10598096
1-hexylpyridin-1-ium-3-carboxamide iodide
CID 10520679
1-dodecylpyridin-1-ium-3-carboxamide;hydrobromide
CID 126959750
1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide
CID 7529007
ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride
CID 15035112
1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide
CID 18527133
1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4038589
1-[4-(1-methoxypropoxy)butyl]pyridin-1-ium-3-carboxylic acid
CID 70451642
ethyl (2S)-2-[11-(3-carbamoylpyridin-1-ium-1-yl)undecanoylamino]-6-(dodecanoylamino)hexanoate
CID 101228814
1-[2-[[(E)-2-carbamoylpent-2-enylidene]amino]ethyl]pyridin-1-ium-3-carboxamide
CID 123289092

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamoylpyridin-1-ium-1-yl)ethyl 2-propan-2-ylpentanoate iodide?
The IUPAC name of 2-(3-carbamoylpyridin-1-ium-1-yl)ethyl 2-propan-2-ylpentanoate iodide (CID 23126884) is 2-(3-carbamoylpyridin-1-ium-1-yl)ethyl 2-propan-2-ylpentanoate iodide.
What is the SMILES notation for 2-(3-carbamoylpyridin-1-ium-1-yl)ethyl 2-propan-2-ylpentanoate iodide?
The canonical SMILES for 2-(3-carbamoylpyridin-1-ium-1-yl)ethyl 2-propan-2-ylpentanoate iodide is CCCC(C(=O)OCC[n+]1cccc(C(N)=O)c1)C(C)C.[I-].
What is the InChIKey of 2-(3-carbamoylpyridin-1-ium-1-yl)ethyl 2-propan-2-ylpentanoate iodide?
The InChIKey is XFWBHZYSNXOWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.HI/c1-4-6-14(12(2)3)16(20)21-10-9-18-8-5-7-13(11-18)15(17)19;/h5,7-8,11-12,14H,4,6,9-10H2,1-3H3,(H-,17,19);1H.
What are the key properties of 2-(3-carbamoylpyridin-1-ium-1-yl)ethyl 2-propan-2-ylpentanoate iodide?
2-(3-carbamoylpyridin-1-ium-1-yl)ethyl 2-propan-2-ylpentanoate iodide has a molecular weight of 420.29 g/mol, XLogP of -1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamoylpyridin-1-ium-1-yl)ethyl 2-propan-2-ylpentanoate iodide is sourced from PubChem (CID 23126884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).