ethyl-(1-ethylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium

C13H28N2+2 — CID 2053554

IUPACethyl-(1-ethylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium
SMILESC=C(C)C[NH+](CC)C1CC[NH+](CC)CC1
InChIInChI=1S/C13H26N2/c1-5-14-9-7-13(8-10-14)15(6-2)11-12(3)4/h13H,3,5-11H2,1-2,4H3/p+2
InChIKeyYOFBLBASFHZUBM-UHFFFAOYSA-P
MW212.38 g/mol
LogP-0.47
Rot. Bonds5

About ethyl-(1-ethylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium

ethyl-(1-ethylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium (PubChem CID 2053554) has the molecular formula C13H28N2+2 and a molecular weight of 212.38 g/mol. Its IUPAC name is ethyl-(1-ethylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium.

Molecular Properties

Compound Nameethyl-(1-ethylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium
PubChem CID2053554
Molecular FormulaC13H28N2+2
Molecular Weight212.38 g/mol
Exact Mass212.22
IUPAC Nameethyl-(1-ethylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium
SMILESC=C(C)C[NH+](CC)C1CC[NH+](CC)CC1
InChIInChI=1S/C13H26N2/c1-5-14-9-7-13(8-10-14)15(6-2)11-12(3)4/h13H,3,5-11H2,1-2,4H3/p+2
InChIKeyYOFBLBASFHZUBM-UHFFFAOYSA-P
XLogP-0.47
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl-(1-ethylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium?
The IUPAC name of ethyl-(1-ethylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium (CID 2053554) is ethyl-(1-ethylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium.
What is the SMILES notation for ethyl-(1-ethylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium?
The canonical SMILES for ethyl-(1-ethylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium is C=C(C)C[NH+](CC)C1CC[NH+](CC)CC1.
What is the InChIKey of ethyl-(1-ethylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium?
The InChIKey is YOFBLBASFHZUBM-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H26N2/c1-5-14-9-7-13(8-10-14)15(6-2)11-12(3)4/h13H,3,5-11H2,1-2,4H3/p+2.
What are the key properties of ethyl-(1-ethylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium?
ethyl-(1-ethylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium has a molecular weight of 212.38 g/mol, XLogP of -0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(1-ethylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium is sourced from PubChem (CID 2053554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).