[2,2,6,6-tetramethyl-4-(3-methylbuta-1,3-dien-2-yloxy)piperidin-1-yl]oxidanium

C14H26NO2+ — CID 170720843

IUPAC[2,2,6,6-tetramethyl-4-(3-methylbuta-1,3-dien-2-yloxy)piperidin-1-yl]oxidanium
SMILESC=C(C)C(=C)OC1CC(C)(C)N([OH2+])C(C)(C)C1
InChIInChI=1S/C14H25NO2/c1-10(2)11(3)17-12-8-13(4,5)15(16)14(6,7)9-12/h12,16H,1,3,8-9H2,2,4-7H3/p+1
InChIKeyOBBXBEJBAPWZCS-UHFFFAOYSA-O
MW240.37 g/mol
LogP2.75
Rot. Bonds3

About [2,2,6,6-tetramethyl-4-(3-methylbuta-1,3-dien-2-yloxy)piperidin-1-yl]oxidanium

[2,2,6,6-tetramethyl-4-(3-methylbuta-1,3-dien-2-yloxy)piperidin-1-yl]oxidanium (PubChem CID 170720843) has the molecular formula C14H26NO2+ and a molecular weight of 240.37 g/mol. Its IUPAC name is [2,2,6,6-tetramethyl-4-(3-methylbuta-1,3-dien-2-yloxy)piperidin-1-yl]oxidanium.

Molecular Properties

Compound Name[2,2,6,6-tetramethyl-4-(3-methylbuta-1,3-dien-2-yloxy)piperidin-1-yl]oxidanium
PubChem CID170720843
Molecular FormulaC14H26NO2+
Molecular Weight240.37 g/mol
Exact Mass240.20
IUPAC Name[2,2,6,6-tetramethyl-4-(3-methylbuta-1,3-dien-2-yloxy)piperidin-1-yl]oxidanium
SMILESC=C(C)C(=C)OC1CC(C)(C)N([OH2+])C(C)(C)C1
InChIInChI=1S/C14H25NO2/c1-10(2)11(3)17-12-8-13(4,5)15(16)14(6,7)9-12/h12,16H,1,3,8-9H2,2,4-7H3/p+1
InChIKeyOBBXBEJBAPWZCS-UHFFFAOYSA-O
XLogP2.75
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2,6,6-tetramethyl-4-(3-methylbuta-1,3-dien-2-yloxy)piperidin-1-yl]oxidanium?
The IUPAC name of [2,2,6,6-tetramethyl-4-(3-methylbuta-1,3-dien-2-yloxy)piperidin-1-yl]oxidanium (CID 170720843) is [2,2,6,6-tetramethyl-4-(3-methylbuta-1,3-dien-2-yloxy)piperidin-1-yl]oxidanium.
What is the SMILES notation for [2,2,6,6-tetramethyl-4-(3-methylbuta-1,3-dien-2-yloxy)piperidin-1-yl]oxidanium?
The canonical SMILES for [2,2,6,6-tetramethyl-4-(3-methylbuta-1,3-dien-2-yloxy)piperidin-1-yl]oxidanium is C=C(C)C(=C)OC1CC(C)(C)N([OH2+])C(C)(C)C1.
What is the InChIKey of [2,2,6,6-tetramethyl-4-(3-methylbuta-1,3-dien-2-yloxy)piperidin-1-yl]oxidanium?
The InChIKey is OBBXBEJBAPWZCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H25NO2/c1-10(2)11(3)17-12-8-13(4,5)15(16)14(6,7)9-12/h12,16H,1,3,8-9H2,2,4-7H3/p+1.
What are the key properties of [2,2,6,6-tetramethyl-4-(3-methylbuta-1,3-dien-2-yloxy)piperidin-1-yl]oxidanium?
[2,2,6,6-tetramethyl-4-(3-methylbuta-1,3-dien-2-yloxy)piperidin-1-yl]oxidanium has a molecular weight of 240.37 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,6,6-tetramethyl-4-(3-methylbuta-1,3-dien-2-yloxy)piperidin-1-yl]oxidanium is sourced from PubChem (CID 170720843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).