1,1-diethylazetidin-1-ium-3-ol

C7H16NO+ — CID 11389598

IUPAC1,1-diethylazetidin-1-ium-3-ol
SMILESCC[N+]1(CC)CC(O)C1
InChIInChI=1S/C7H16NO/c1-3-8(4-2)5-7(9)6-8/h7,9H,3-6H2,1-2H3/q+1
InChIKeyIRZBMXMOTIAFHN-UHFFFAOYSA-N
MW130.21 g/mol
LogP0.22
Rot. Bonds2

About 1,1-diethylazetidin-1-ium-3-ol

1,1-diethylazetidin-1-ium-3-ol (PubChem CID 11389598) has the molecular formula C7H16NO+ and a molecular weight of 130.21 g/mol. Its IUPAC name is 1,1-diethylazetidin-1-ium-3-ol.

Molecular Properties

Compound Name1,1-diethylazetidin-1-ium-3-ol
PubChem CID11389598
Molecular FormulaC7H16NO+
Molecular Weight130.21 g/mol
Exact Mass130.12
IUPAC Name1,1-diethylazetidin-1-ium-3-ol
SMILESCC[N+]1(CC)CC(O)C1
InChIInChI=1S/C7H16NO/c1-3-8(4-2)5-7(9)6-8/h7,9H,3-6H2,1-2H3/q+1
InChIKeyIRZBMXMOTIAFHN-UHFFFAOYSA-N
XLogP0.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethylazetidin-1-ium-3-ol?
The IUPAC name of 1,1-diethylazetidin-1-ium-3-ol (CID 11389598) is 1,1-diethylazetidin-1-ium-3-ol.
What is the SMILES notation for 1,1-diethylazetidin-1-ium-3-ol?
The canonical SMILES for 1,1-diethylazetidin-1-ium-3-ol is CC[N+]1(CC)CC(O)C1.
What is the InChIKey of 1,1-diethylazetidin-1-ium-3-ol?
The InChIKey is IRZBMXMOTIAFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16NO/c1-3-8(4-2)5-7(9)6-8/h7,9H,3-6H2,1-2H3/q+1.
What are the key properties of 1,1-diethylazetidin-1-ium-3-ol?
1,1-diethylazetidin-1-ium-3-ol has a molecular weight of 130.21 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethylazetidin-1-ium-3-ol is sourced from PubChem (CID 11389598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).