1,1-dimethylazetidin-1-ium chloride

C5H12ClN — CID 21436405

IUPAC1,1-dimethylazetidin-1-ium chloride
SMILESC[N+]1(C)CCC1.[Cl-]
InChIInChI=1S/C5H12N.ClH/c1-6(2)4-3-5-6;/h3-5H2,1-2H3;1H/q+1;/p-1
InChIKeyXSRUQQOQNNQWRV-UHFFFAOYSA-M
MW121.61 g/mol
LogP-2.53
Rot. Bonds

About 1,1-dimethylazetidin-1-ium chloride

1,1-dimethylazetidin-1-ium chloride (PubChem CID 21436405) has the molecular formula C5H12ClN and a molecular weight of 121.61 g/mol. Its IUPAC name is 1,1-dimethylazetidin-1-ium chloride.

Molecular Properties

Compound Name1,1-dimethylazetidin-1-ium chloride
PubChem CID21436405
Molecular FormulaC5H12ClN
Molecular Weight121.61 g/mol
Exact Mass121.07
IUPAC Name1,1-dimethylazetidin-1-ium chloride
SMILESC[N+]1(C)CCC1.[Cl-]
InChIInChI=1S/C5H12N.ClH/c1-6(2)4-3-5-6;/h3-5H2,1-2H3;1H/q+1;/p-1
InChIKeyXSRUQQOQNNQWRV-UHFFFAOYSA-M
XLogP-2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.61
LogP ≤ 5-2.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-dimethylazetidin-1-ium chloride?
The IUPAC name of 1,1-dimethylazetidin-1-ium chloride (CID 21436405) is 1,1-dimethylazetidin-1-ium chloride.
What is the SMILES notation for 1,1-dimethylazetidin-1-ium chloride?
The canonical SMILES for 1,1-dimethylazetidin-1-ium chloride is C[N+]1(C)CCC1.[Cl-].
What is the InChIKey of 1,1-dimethylazetidin-1-ium chloride?
The InChIKey is XSRUQQOQNNQWRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12N.ClH/c1-6(2)4-3-5-6;/h3-5H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,1-dimethylazetidin-1-ium chloride?
1,1-dimethylazetidin-1-ium chloride has a molecular weight of 121.61 g/mol, XLogP of -2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylazetidin-1-ium chloride is sourced from PubChem (CID 21436405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).