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

C12H26N2+2 — CID 6943234

IUPACethyl-(1-methylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium
SMILESC=C(C)C[NH+](CC)C1CC[NH+](C)CC1
InChIInChI=1S/C12H24N2/c1-5-14(10-11(2)3)12-6-8-13(4)9-7-12/h12H,2,5-10H2,1,3-4H3/p+2
InChIKeyINBIKHWZWSXTRI-UHFFFAOYSA-P
MW198.35 g/mol
LogP-0.86
Rot. Bonds4

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

ethyl-(1-methylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium (PubChem CID 6943234) has the molecular formula C12H26N2+2 and a molecular weight of 198.35 g/mol. Its IUPAC name is ethyl-(1-methylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium.

Molecular Properties

Compound Nameethyl-(1-methylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium
PubChem CID6943234
Molecular FormulaC12H26N2+2
Molecular Weight198.35 g/mol
Exact Mass198.21
IUPAC Nameethyl-(1-methylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium
SMILESC=C(C)C[NH+](CC)C1CC[NH+](C)CC1
InChIInChI=1S/C12H24N2/c1-5-14(10-11(2)3)12-6-8-13(4)9-7-12/h12H,2,5-10H2,1,3-4H3/p+2
InChIKeyINBIKHWZWSXTRI-UHFFFAOYSA-P
XLogP-0.86
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 5-0.86
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-methylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium?
The IUPAC name of ethyl-(1-methylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium (CID 6943234) is ethyl-(1-methylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium.
What is the SMILES notation for ethyl-(1-methylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium?
The canonical SMILES for ethyl-(1-methylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium is C=C(C)C[NH+](CC)C1CC[NH+](C)CC1.
What is the InChIKey of ethyl-(1-methylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium?
The InChIKey is INBIKHWZWSXTRI-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H24N2/c1-5-14(10-11(2)3)12-6-8-13(4)9-7-12/h12H,2,5-10H2,1,3-4H3/p+2.
What are the key properties of ethyl-(1-methylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium?
ethyl-(1-methylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium has a molecular weight of 198.35 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(1-methylpiperidin-1-ium-4-yl)-(2-methylprop-2-enyl)azanium is sourced from PubChem (CID 6943234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).