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

C18H28Br2NO2+ — CID 162509449

IUPAC[2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2,2-dibromoacetate
SMILESC[NH+]1CCC(C2(OC(=O)C(Br)Br)C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C18H27Br2NO2/c1-21-4-2-13(3-5-21)18(23-17(22)16(19)20)14-7-11-6-12(9-14)10-15(18)8-11/h11-16H,2-10H2,1H3/p+1
InChIKeyNJTUHACBVXUTOU-UHFFFAOYSA-O
MW450.24 g/mol
LogP2.77
Rot. Bonds3

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

[2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2,2-dibromoacetate (PubChem CID 162509449) has the molecular formula C18H28Br2NO2+ and a molecular weight of 450.24 g/mol. Its IUPAC name is [2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2,2-dibromoacetate.

Molecular Properties

Compound Name[2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2,2-dibromoacetate
PubChem CID162509449
Molecular FormulaC18H28Br2NO2+
Molecular Weight450.24 g/mol
Exact Mass448.05
IUPAC Name[2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2,2-dibromoacetate
SMILESC[NH+]1CCC(C2(OC(=O)C(Br)Br)C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C18H27Br2NO2/c1-21-4-2-13(3-5-21)18(23-17(22)16(19)20)14-7-11-6-12(9-14)10-15(18)8-11/h11-16H,2-10H2,1H3/p+1
InChIKeyNJTUHACBVXUTOU-UHFFFAOYSA-O
XLogP2.77
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.24
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-Methylpiperidin-1-ium-4-yl)-2-adamantyl] 2-iodopropanoate
CID 162508656
[2-(1-Methylpiperidin-4-yl)-2-adamantyl] 2,2-dibromoacetate
CID 162509450
[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] 2,2-dibromoacetate?
The IUPAC name of [2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2,2-dibromoacetate (CID 162509449) is [2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2,2-dibromoacetate.
What is the SMILES notation for [2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2,2-dibromoacetate?
The canonical SMILES for [2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2,2-dibromoacetate is C[NH+]1CCC(C2(OC(=O)C(Br)Br)C3CC4CC(C3)CC2C4)CC1.
What is the InChIKey of [2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2,2-dibromoacetate?
The InChIKey is NJTUHACBVXUTOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27Br2NO2/c1-21-4-2-13(3-5-21)18(23-17(22)16(19)20)14-7-11-6-12(9-14)10-15(18)8-11/h11-16H,2-10H2,1H3/p+1.
What are the key properties of [2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2,2-dibromoacetate?
[2-(1-methylpiperidin-1-ium-4-yl)-2-adamantyl] 2,2-dibromoacetate has a molecular weight of 450.24 g/mol, XLogP of 2.77, 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] 2,2-dibromoacetate is sourced from PubChem (CID 162509449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).