4-(azetidin-3-yl)-1-methyl-1-oxidopiperazin-1-ium

C8H17N3O — CID 174984005

IUPAC4-(azetidin-3-yl)-1-methyl-1-oxidopiperazin-1-ium
SMILESC[N+]1([O-])CCN(C2CNC2)CC1
InChIInChI=1S/C8H17N3O/c1-11(12)4-2-10(3-5-11)8-6-9-7-8/h8-9H,2-7H2,1H3
InChIKeyBUCGETUQUCQYSS-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.78
Rot. Bonds1

About 4-(azetidin-3-yl)-1-methyl-1-oxidopiperazin-1-ium

4-(azetidin-3-yl)-1-methyl-1-oxidopiperazin-1-ium (PubChem CID 174984005) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 4-(azetidin-3-yl)-1-methyl-1-oxidopiperazin-1-ium.

Molecular Properties

Compound Name4-(azetidin-3-yl)-1-methyl-1-oxidopiperazin-1-ium
PubChem CID174984005
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name4-(azetidin-3-yl)-1-methyl-1-oxidopiperazin-1-ium
SMILESC[N+]1([O-])CCN(C2CNC2)CC1
InChIInChI=1S/C8H17N3O/c1-11(12)4-2-10(3-5-11)8-6-9-7-8/h8-9H,2-7H2,1H3
InChIKeyBUCGETUQUCQYSS-UHFFFAOYSA-N
XLogP-0.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(azetidin-3-yl)-1-methyl-1-oxidopiperazin-1-ium 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 4-(azetidin-3-yl)-1-methyl-1-oxidopiperazin-1-ium?
The IUPAC name of 4-(azetidin-3-yl)-1-methyl-1-oxidopiperazin-1-ium (CID 174984005) is 4-(azetidin-3-yl)-1-methyl-1-oxidopiperazin-1-ium.
What is the SMILES notation for 4-(azetidin-3-yl)-1-methyl-1-oxidopiperazin-1-ium?
The canonical SMILES for 4-(azetidin-3-yl)-1-methyl-1-oxidopiperazin-1-ium is C[N+]1([O-])CCN(C2CNC2)CC1.
What is the InChIKey of 4-(azetidin-3-yl)-1-methyl-1-oxidopiperazin-1-ium?
The InChIKey is BUCGETUQUCQYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c1-11(12)4-2-10(3-5-11)8-6-9-7-8/h8-9H,2-7H2,1H3.
What are the key properties of 4-(azetidin-3-yl)-1-methyl-1-oxidopiperazin-1-ium?
4-(azetidin-3-yl)-1-methyl-1-oxidopiperazin-1-ium has a molecular weight of 171.24 g/mol, XLogP of -0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-yl)-1-methyl-1-oxidopiperazin-1-ium is sourced from PubChem (CID 174984005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).