[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ium-1-ylpropan-2-yl] hexanoate iodide

C18H33IN2O3 — CID 44655880

IUPAC[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ium-1-ylpropan-2-yl] hexanoate iodide
SMILESCCCCCC(=O)OC(CN1CCCC1=O)C[NH+]1CCCCC1.[I-]
InChIInChI=1S/C18H32N2O3.HI/c1-2-3-5-10-18(22)23-16(14-19-11-6-4-7-12-19)15-20-13-8-9-17(20)21;/h16H,2-15H2,1H3;1H
InChIKeyYOMHULUDKOOULG-UHFFFAOYSA-N
MW452.38 g/mol
LogP-1.83
Rot. Bonds9

About [1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ium-1-ylpropan-2-yl] hexanoate iodide

[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ium-1-ylpropan-2-yl] hexanoate iodide (PubChem CID 44655880) has the molecular formula C18H33IN2O3 and a molecular weight of 452.38 g/mol. Its IUPAC name is [1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ium-1-ylpropan-2-yl] hexanoate iodide.

Molecular Properties

Compound Name[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ium-1-ylpropan-2-yl] hexanoate iodide
PubChem CID44655880
Molecular FormulaC18H33IN2O3
Molecular Weight452.38 g/mol
Exact Mass452.15
IUPAC Name[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ium-1-ylpropan-2-yl] hexanoate iodide
SMILESCCCCCC(=O)OC(CN1CCCC1=O)C[NH+]1CCCCC1.[I-]
InChIInChI=1S/C18H32N2O3.HI/c1-2-3-5-10-18(22)23-16(14-19-11-6-4-7-12-19)15-20-13-8-9-17(20)21;/h16H,2-15H2,1H3;1H
InChIKeyYOMHULUDKOOULG-UHFFFAOYSA-N
XLogP-1.83
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 5-1.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(azepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate
CID 7336251
[1-morpholin-4-ium-4-yl-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
CID 3665576
[(2S)-1-(azepan-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] hexanoate
CID 7336252
[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] dodecanoate
CID 3680104
[(2R)-1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] octanoate
CID 92535482
[1-[hexyl(methyl)amino]-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
CID 121392264
[1-(1-methylazepan-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] undecanoate
CID 145097715
[1-(1-methylpiperidin-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] decanoate
CID 121392132
[1-(1-methylpiperidin-1-ium-1-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl] dodecanoate
CID 4252415
(2-oxopyrrolidin-1-yl)methyl octadecanoate
CID 175360179
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818

Frequently Asked Questions

What is the IUPAC name of [1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ium-1-ylpropan-2-yl] hexanoate iodide?
The IUPAC name of [1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ium-1-ylpropan-2-yl] hexanoate iodide (CID 44655880) is [1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ium-1-ylpropan-2-yl] hexanoate iodide.
What is the SMILES notation for [1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ium-1-ylpropan-2-yl] hexanoate iodide?
The canonical SMILES for [1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ium-1-ylpropan-2-yl] hexanoate iodide is CCCCCC(=O)OC(CN1CCCC1=O)C[NH+]1CCCCC1.[I-].
What is the InChIKey of [1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ium-1-ylpropan-2-yl] hexanoate iodide?
The InChIKey is YOMHULUDKOOULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3.HI/c1-2-3-5-10-18(22)23-16(14-19-11-6-4-7-12-19)15-20-13-8-9-17(20)21;/h16H,2-15H2,1H3;1H.
What are the key properties of [1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ium-1-ylpropan-2-yl] hexanoate iodide?
[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ium-1-ylpropan-2-yl] hexanoate iodide has a molecular weight of 452.38 g/mol, XLogP of -1.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ium-1-ylpropan-2-yl] hexanoate iodide is sourced from PubChem (CID 44655880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).