1-[(E)-2-ethylhex-2-enyl]-1-methylpiperidin-1-ium

C14H28N+ — CID 6152674

IUPAC1-[(E)-2-ethylhex-2-enyl]-1-methylpiperidin-1-ium
SMILESCCC/C=C(\CC)C[N+]1(C)CCCCC1
InChIInChI=1S/C14H28N/c1-4-6-10-14(5-2)13-15(3)11-8-7-9-12-15/h10H,4-9,11-13H2,1-3H3/q+1/b14-10+
InChIKeyCGWATWLQLVJDPI-GXDHUFHOSA-N
MW210.38 g/mol
LogP3.75
Rot. Bonds5

About 1-[(E)-2-ethylhex-2-enyl]-1-methylpiperidin-1-ium

1-[(E)-2-ethylhex-2-enyl]-1-methylpiperidin-1-ium (PubChem CID 6152674) has the molecular formula C14H28N+ and a molecular weight of 210.38 g/mol. Its IUPAC name is 1-[(E)-2-ethylhex-2-enyl]-1-methylpiperidin-1-ium.

Molecular Properties

Compound Name1-[(E)-2-ethylhex-2-enyl]-1-methylpiperidin-1-ium
PubChem CID6152674
Molecular FormulaC14H28N+
Molecular Weight210.38 g/mol
Exact Mass210.22
IUPAC Name1-[(E)-2-ethylhex-2-enyl]-1-methylpiperidin-1-ium
SMILESCCC/C=C(\CC)C[N+]1(C)CCCCC1
InChIInChI=1S/C14H28N/c1-4-6-10-14(5-2)13-15(3)11-8-7-9-12-15/h10H,4-9,11-13H2,1-3H3/q+1/b14-10+
InChIKeyCGWATWLQLVJDPI-GXDHUFHOSA-N
XLogP3.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-ethylhex-2-enyl]-1-methylpiperidin-1-ium?
The IUPAC name of 1-[(E)-2-ethylhex-2-enyl]-1-methylpiperidin-1-ium (CID 6152674) is 1-[(E)-2-ethylhex-2-enyl]-1-methylpiperidin-1-ium.
What is the SMILES notation for 1-[(E)-2-ethylhex-2-enyl]-1-methylpiperidin-1-ium?
The canonical SMILES for 1-[(E)-2-ethylhex-2-enyl]-1-methylpiperidin-1-ium is CCC/C=C(\CC)C[N+]1(C)CCCCC1.
What is the InChIKey of 1-[(E)-2-ethylhex-2-enyl]-1-methylpiperidin-1-ium?
The InChIKey is CGWATWLQLVJDPI-GXDHUFHOSA-N. The full InChI is InChI=1S/C14H28N/c1-4-6-10-14(5-2)13-15(3)11-8-7-9-12-15/h10H,4-9,11-13H2,1-3H3/q+1/b14-10+.
What are the key properties of 1-[(E)-2-ethylhex-2-enyl]-1-methylpiperidin-1-ium?
1-[(E)-2-ethylhex-2-enyl]-1-methylpiperidin-1-ium has a molecular weight of 210.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-ethylhex-2-enyl]-1-methylpiperidin-1-ium is sourced from PubChem (CID 6152674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).