[2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2-iodopropanoate

C19H31INO2+ — CID 162508656

IUPAC[2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2-iodopropanoate
SMILESCC(I)C(=O)OC1(C2CC[NH+](C)CC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H30INO2/c1-12(20)18(22)23-19(15-3-5-21(2)6-4-15)16-8-13-7-14(10-16)11-17(19)9-13/h12-17H,3-11H2,1-2H3/p+1
InChIKeyQDXHEUBYZYSVBE-UHFFFAOYSA-O
MW432.37 g/mol
LogP2.47
Rot. Bonds3

About [2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2-iodopropanoate

[2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2-iodopropanoate (PubChem CID 162508656) has the molecular formula C19H31INO2+ and a molecular weight of 432.37 g/mol. Its IUPAC name is [2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2-iodopropanoate.

Molecular Properties

Compound Name[2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2-iodopropanoate
PubChem CID162508656
Molecular FormulaC19H31INO2+
Molecular Weight432.37 g/mol
Exact Mass432.14
IUPAC Name[2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2-iodopropanoate
SMILESCC(I)C(=O)OC1(C2CC[NH+](C)CC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H30INO2/c1-12(20)18(22)23-19(15-3-5-21(2)6-4-15)16-8-13-7-14(10-16)11-17(19)9-13/h12-17H,3-11H2,1-2H3/p+1
InChIKeyQDXHEUBYZYSVBE-UHFFFAOYSA-O
XLogP2.47
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-Propan-2-yl-2-adamantyl) 2-methyl-3-piperidin-1-ylpropanoate
CID 117959040
(2-Methyl-2-adamantyl) 2-methyl-3-piperidin-1-ylpropanoate
CID 117959047
2-Piperidin-4-ylpropan-2-yl adamantane-2-carboxylate
CID 155075805
[2-(1-Methylpiperidin-4-yl)-2-adamantyl] 2-iodopropanoate
CID 162508657
[2-(1-Methylpiperidin-1-ium-4-yl)-2-adamantyl] 2,2-dibromoacetate
CID 162509449
2-Piperidin-1-ium-4-ylpropan-2-yl adamantane-2-carboxylate
CID 167315273
[2-[3-(1-Methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate iodide
CID 10551954
[2-[3-(1-Methylpiperidin-1-ium-1-yl)propyl]-2-adamantyl] acetate
CID 10551955
[2-(3-Piperidin-1-ylpropyl)-2-adamantyl] acetate
CID 10734406

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2-iodopropanoate?
The IUPAC name of [2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2-iodopropanoate (CID 162508656) is [2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2-iodopropanoate.
What is the SMILES notation for [2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2-iodopropanoate?
The canonical SMILES for [2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2-iodopropanoate is CC(I)C(=O)OC1(C2CC[NH+](C)CC2)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2-iodopropanoate?
The InChIKey is QDXHEUBYZYSVBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H30INO2/c1-12(20)18(22)23-19(15-3-5-21(2)6-4-15)16-8-13-7-14(10-16)11-17(19)9-13/h12-17H,3-11H2,1-2H3/p+1.
What are the key properties of [2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2-iodopropanoate?
[2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2-iodopropanoate has a molecular weight of 432.37 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2-iodopropanoate is sourced from PubChem (CID 162508656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).