1,1-di(propan-2-yl)azetidin-1-ium-3-ol

C9H20NO+ — CID 123393562

IUPAC1,1-di(propan-2-yl)azetidin-1-ium-3-ol
SMILESCC(C)[N+]1(C(C)C)CC(O)C1
InChIInChI=1S/C9H20NO/c1-7(2)10(8(3)4)5-9(11)6-10/h7-9,11H,5-6H2,1-4H3/q+1
InChIKeyXIXGHZTZTAJLRW-UHFFFAOYSA-N
MW158.26 g/mol
LogP0.99
Rot. Bonds2

About 1,1-di(propan-2-yl)azetidin-1-ium-3-ol

1,1-di(propan-2-yl)azetidin-1-ium-3-ol (PubChem CID 123393562) has the molecular formula C9H20NO+ and a molecular weight of 158.26 g/mol. Its IUPAC name is 1,1-di(propan-2-yl)azetidin-1-ium-3-ol.

Molecular Properties

Compound Name1,1-di(propan-2-yl)azetidin-1-ium-3-ol
PubChem CID123393562
Molecular FormulaC9H20NO+
Molecular Weight158.26 g/mol
Exact Mass158.15
IUPAC Name1,1-di(propan-2-yl)azetidin-1-ium-3-ol
SMILESCC(C)[N+]1(C(C)C)CC(O)C1
InChIInChI=1S/C9H20NO/c1-7(2)10(8(3)4)5-9(11)6-10/h7-9,11H,5-6H2,1-4H3/q+1
InChIKeyXIXGHZTZTAJLRW-UHFFFAOYSA-N
XLogP0.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.26
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1-di(propan-2-yl)azetidin-1-ium-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-di(propan-2-yl)azetidin-1-ium-3-ol?
The IUPAC name of 1,1-di(propan-2-yl)azetidin-1-ium-3-ol (CID 123393562) is 1,1-di(propan-2-yl)azetidin-1-ium-3-ol.
What is the SMILES notation for 1,1-di(propan-2-yl)azetidin-1-ium-3-ol?
The canonical SMILES for 1,1-di(propan-2-yl)azetidin-1-ium-3-ol is CC(C)[N+]1(C(C)C)CC(O)C1.
What is the InChIKey of 1,1-di(propan-2-yl)azetidin-1-ium-3-ol?
The InChIKey is XIXGHZTZTAJLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NO/c1-7(2)10(8(3)4)5-9(11)6-10/h7-9,11H,5-6H2,1-4H3/q+1.
What are the key properties of 1,1-di(propan-2-yl)azetidin-1-ium-3-ol?
1,1-di(propan-2-yl)azetidin-1-ium-3-ol has a molecular weight of 158.26 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(propan-2-yl)azetidin-1-ium-3-ol is sourced from PubChem (CID 123393562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).