1-ethyl-1-(3-methylbut-2-enyl)piperidin-1-ium

C12H24N+ — CID 1387038

IUPAC1-ethyl-1-(3-methylbut-2-enyl)piperidin-1-ium
SMILESCC[N+]1(CC=C(C)C)CCCCC1
InChIInChI=1S/C12H24N/c1-4-13(11-8-12(2)3)9-6-5-7-10-13/h8H,4-7,9-11H2,1-3H3/q+1
InChIKeyGJEYRVVMKNSXDV-UHFFFAOYSA-N
MW182.33 g/mol
LogP2.97
Rot. Bonds3

About 1-ethyl-1-(3-methylbut-2-enyl)piperidin-1-ium

1-ethyl-1-(3-methylbut-2-enyl)piperidin-1-ium (PubChem CID 1387038) has the molecular formula C12H24N+ and a molecular weight of 182.33 g/mol. Its IUPAC name is 1-ethyl-1-(3-methylbut-2-enyl)piperidin-1-ium.

Molecular Properties

Compound Name1-ethyl-1-(3-methylbut-2-enyl)piperidin-1-ium
PubChem CID1387038
Molecular FormulaC12H24N+
Molecular Weight182.33 g/mol
Exact Mass182.19
IUPAC Name1-ethyl-1-(3-methylbut-2-enyl)piperidin-1-ium
SMILESCC[N+]1(CC=C(C)C)CCCCC1
InChIInChI=1S/C12H24N/c1-4-13(11-8-12(2)3)9-6-5-7-10-13/h8H,4-7,9-11H2,1-3H3/q+1
InChIKeyGJEYRVVMKNSXDV-UHFFFAOYSA-N
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 52.97
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-ethyl-1-(3-methylbut-2-enyl)piperidin-1-ium?
The IUPAC name of 1-ethyl-1-(3-methylbut-2-enyl)piperidin-1-ium (CID 1387038) is 1-ethyl-1-(3-methylbut-2-enyl)piperidin-1-ium.
What is the SMILES notation for 1-ethyl-1-(3-methylbut-2-enyl)piperidin-1-ium?
The canonical SMILES for 1-ethyl-1-(3-methylbut-2-enyl)piperidin-1-ium is CC[N+]1(CC=C(C)C)CCCCC1.
What is the InChIKey of 1-ethyl-1-(3-methylbut-2-enyl)piperidin-1-ium?
The InChIKey is GJEYRVVMKNSXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N/c1-4-13(11-8-12(2)3)9-6-5-7-10-13/h8H,4-7,9-11H2,1-3H3/q+1.
What are the key properties of 1-ethyl-1-(3-methylbut-2-enyl)piperidin-1-ium?
1-ethyl-1-(3-methylbut-2-enyl)piperidin-1-ium has a molecular weight of 182.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(3-methylbut-2-enyl)piperidin-1-ium is sourced from PubChem (CID 1387038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).