ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate bromide

C11H22BrNO2 — CID 3048283

IUPACethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate bromide
SMILESCCOC(=O)C[N+]1(CC)CCCCC1.[Br-]
InChIInChI=1S/C11H22NO2.BrH/c1-3-12(8-6-5-7-9-12)10-11(13)14-4-2;/h3-10H2,1-2H3;1H/q+1;/p-1
InChIKeyHEHQYSFPFSKIBS-UHFFFAOYSA-M
MW280.21 g/mol
LogP-1.43
Rot. Bonds4

About ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate bromide

ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate bromide (PubChem CID 3048283) has the molecular formula C11H22BrNO2 and a molecular weight of 280.21 g/mol. Its IUPAC name is ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate bromide.

Molecular Properties

Compound Nameethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate bromide
PubChem CID3048283
Molecular FormulaC11H22BrNO2
Molecular Weight280.21 g/mol
Exact Mass279.08
IUPAC Nameethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate bromide
SMILESCCOC(=O)C[N+]1(CC)CCCCC1.[Br-]
InChIInChI=1S/C11H22NO2.BrH/c1-3-12(8-6-5-7-9-12)10-11(13)14-4-2;/h3-10H2,1-2H3;1H/q+1;/p-1
InChIKeyHEHQYSFPFSKIBS-UHFFFAOYSA-M
XLogP-1.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 5-1.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate bromide?
The IUPAC name of ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate bromide (CID 3048283) is ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate bromide.
What is the SMILES notation for ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate bromide?
The canonical SMILES for ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate bromide is CCOC(=O)C[N+]1(CC)CCCCC1.[Br-].
What is the InChIKey of ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate bromide?
The InChIKey is HEHQYSFPFSKIBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22NO2.BrH/c1-3-12(8-6-5-7-9-12)10-11(13)14-4-2;/h3-10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate bromide?
ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate bromide has a molecular weight of 280.21 g/mol, XLogP of -1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-ethylpiperidin-1-ium-1-yl)acetate bromide is sourced from PubChem (CID 3048283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).