(4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate

C13H24NO2+ — CID 18683039

IUPAC(4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[N+]1(C)CCC(CC)CC1
InChIInChI=1S/C13H24NO2/c1-5-12-6-8-14(4,9-7-12)10-16-13(15)11(2)3/h12H,2,5-10H2,1,3-4H3/q+1
InChIKeyFHWVPKFRLDQQQF-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.33
Rot. Bonds4

About (4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate

(4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate (PubChem CID 18683039) has the molecular formula C13H24NO2+ and a molecular weight of 226.34 g/mol. Its IUPAC name is (4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate
PubChem CID18683039
Molecular FormulaC13H24NO2+
Molecular Weight226.34 g/mol
Exact Mass226.18
IUPAC Name(4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[N+]1(C)CCC(CC)CC1
InChIInChI=1S/C13H24NO2/c1-5-12-6-8-14(4,9-7-12)10-16-13(15)11(2)3/h12H,2,5-10H2,1,3-4H3/q+1
InChIKeyFHWVPKFRLDQQQF-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate?
The IUPAC name of (4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate (CID 18683039) is (4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate.
What is the SMILES notation for (4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate?
The canonical SMILES for (4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC[N+]1(C)CCC(CC)CC1.
What is the InChIKey of (4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate?
The InChIKey is FHWVPKFRLDQQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24NO2/c1-5-12-6-8-14(4,9-7-12)10-16-13(15)11(2)3/h12H,2,5-10H2,1,3-4H3/q+1.
What are the key properties of (4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate?
(4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate has a molecular weight of 226.34 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-1-methylpiperidin-1-ium-1-yl)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 18683039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).