1,1-dimethyl-3-(4-methylphenyl)azetidin-1-ium

C12H18N+ — CID 145430184

IUPAC1,1-dimethyl-3-(4-methylphenyl)azetidin-1-ium
SMILESCc1ccc(C2C[N+](C)(C)C2)cc1
InChIInChI=1S/C12H18N/c1-10-4-6-11(7-5-10)12-8-13(2,3)9-12/h4-7,12H,8-9H2,1-3H3/q+1
InChIKeyOCKDBQVMEKTCKG-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.17
Rot. Bonds1

About 1,1-dimethyl-3-(4-methylphenyl)azetidin-1-ium

1,1-dimethyl-3-(4-methylphenyl)azetidin-1-ium (PubChem CID 145430184) has the molecular formula C12H18N+ and a molecular weight of 176.28 g/mol. Its IUPAC name is 1,1-dimethyl-3-(4-methylphenyl)azetidin-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-3-(4-methylphenyl)azetidin-1-ium
PubChem CID145430184
Molecular FormulaC12H18N+
Molecular Weight176.28 g/mol
Exact Mass176.14
IUPAC Name1,1-dimethyl-3-(4-methylphenyl)azetidin-1-ium
SMILESCc1ccc(C2C[N+](C)(C)C2)cc1
InChIInChI=1S/C12H18N/c1-10-4-6-11(7-5-10)12-8-13(2,3)9-12/h4-7,12H,8-9H2,1-3H3/q+1
InChIKeyOCKDBQVMEKTCKG-UHFFFAOYSA-N
XLogP2.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1-dimethyl-3-(4-methylphenyl)azetidin-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 1,1-dimethyl-3-(4-methylphenyl)azetidin-1-ium?
The IUPAC name of 1,1-dimethyl-3-(4-methylphenyl)azetidin-1-ium (CID 145430184) is 1,1-dimethyl-3-(4-methylphenyl)azetidin-1-ium.
What is the SMILES notation for 1,1-dimethyl-3-(4-methylphenyl)azetidin-1-ium?
The canonical SMILES for 1,1-dimethyl-3-(4-methylphenyl)azetidin-1-ium is Cc1ccc(C2C[N+](C)(C)C2)cc1.
What is the InChIKey of 1,1-dimethyl-3-(4-methylphenyl)azetidin-1-ium?
The InChIKey is OCKDBQVMEKTCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N/c1-10-4-6-11(7-5-10)12-8-13(2,3)9-12/h4-7,12H,8-9H2,1-3H3/q+1.
What are the key properties of 1,1-dimethyl-3-(4-methylphenyl)azetidin-1-ium?
1,1-dimethyl-3-(4-methylphenyl)azetidin-1-ium has a molecular weight of 176.28 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(4-methylphenyl)azetidin-1-ium is sourced from PubChem (CID 145430184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).