2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2-dibromoacetate

C10H18Br2NO2+ — CID 162509346

IUPAC2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2-dibromoacetate
SMILESC[N+]1(CCOC(=O)C(Br)Br)CCCCC1
InChIInChI=1S/C10H18Br2NO2/c1-13(5-3-2-4-6-13)7-8-15-10(14)9(11)12/h9H,2-8H2,1H3/q+1
InChIKeyUSSDHXQCJOSNDB-UHFFFAOYSA-N
MW344.07 g/mol
LogP2.28
Rot. Bonds4

About 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2-dibromoacetate

2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2-dibromoacetate (PubChem CID 162509346) has the molecular formula C10H18Br2NO2+ and a molecular weight of 344.07 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2-dibromoacetate.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2-dibromoacetate
PubChem CID162509346
Molecular FormulaC10H18Br2NO2+
Molecular Weight344.07 g/mol
Exact Mass341.97
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2-dibromoacetate
SMILESC[N+]1(CCOC(=O)C(Br)Br)CCCCC1
InChIInChI=1S/C10H18Br2NO2/c1-13(5-3-2-4-6-13)7-8-15-10(14)9(11)12/h9H,2-8H2,1H3/q+1
InChIKeyUSSDHXQCJOSNDB-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.07
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide
CID 3048564
2-(1-methylazepan-1-ium-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate
CID 10390909
3-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]butan-2-ol
CID 19838368
1-methyl-1-(2-propoxyethyl)piperidin-1-ium
CID 69235309
bis(3-(2-methoxyethoxy)propanoate);bis(1-(2-methoxyethyl)-1-methylpiperidin-1-ium)
CID 161399909
N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]oxamide
CID 3145061
(1-methylpiperidin-1-ium-1-yl)methyl carbonate
CID 166871618
1-methyl-1-(2-propoxyethyl)pyrrolidin-1-ium
CID 66652664
1-methyl-1-[10-(1-methylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium
CID 3048054
1-methyl-1-propylpiperidin-1-ium;1-methyl-1-propylpyrrolidin-1-ium
CID 160666992
2-(1-methylpyrrolidin-1-ium-1-yl)ethanol
CID 3031616
3-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]oxypropyl 2-(1-methylpyrrolidin-1-ium-1-yl)acetate diiodide
CID 146051074

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2-dibromoacetate?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2-dibromoacetate (CID 162509346) is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2-dibromoacetate.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2-dibromoacetate?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2-dibromoacetate is C[N+]1(CCOC(=O)C(Br)Br)CCCCC1.
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2-dibromoacetate?
The InChIKey is USSDHXQCJOSNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18Br2NO2/c1-13(5-3-2-4-6-13)7-8-15-10(14)9(11)12/h9H,2-8H2,1H3/q+1.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2-dibromoacetate?
2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2-dibromoacetate has a molecular weight of 344.07 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 2,2-dibromoacetate is sourced from PubChem (CID 162509346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).