2-(3,3-dimethylheptan-4-yl)-1,1,2-trimethylaziridin-1-ium

C14H30N+ — CID 91200410

IUPAC2-(3,3-dimethylheptan-4-yl)-1,1,2-trimethylaziridin-1-ium
SMILESCCCC(C(C)(C)CC)C1(C)C[N+]1(C)C
InChIInChI=1S/C14H30N/c1-8-10-12(13(3,4)9-2)14(5)11-15(14,6)7/h12H,8-11H2,1-7H3/q+1
InChIKeyJYENEOXZELEVCH-UHFFFAOYSA-N
MW212.40 g/mol
LogP3.69
Rot. Bonds5

About 2-(3,3-dimethylheptan-4-yl)-1,1,2-trimethylaziridin-1-ium

2-(3,3-dimethylheptan-4-yl)-1,1,2-trimethylaziridin-1-ium (PubChem CID 91200410) has the molecular formula C14H30N+ and a molecular weight of 212.40 g/mol. Its IUPAC name is 2-(3,3-dimethylheptan-4-yl)-1,1,2-trimethylaziridin-1-ium.

Molecular Properties

Compound Name2-(3,3-dimethylheptan-4-yl)-1,1,2-trimethylaziridin-1-ium
PubChem CID91200410
Molecular FormulaC14H30N+
Molecular Weight212.40 g/mol
Exact Mass212.24
IUPAC Name2-(3,3-dimethylheptan-4-yl)-1,1,2-trimethylaziridin-1-ium
SMILESCCCC(C(C)(C)CC)C1(C)C[N+]1(C)C
InChIInChI=1S/C14H30N/c1-8-10-12(13(3,4)9-2)14(5)11-15(14,6)7/h12H,8-11H2,1-7H3/q+1
InChIKeyJYENEOXZELEVCH-UHFFFAOYSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(3,3-dimethylheptan-4-yl)-1,1,2-trimethylaziridin-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 2-(3,3-dimethylheptan-4-yl)-1,1,2-trimethylaziridin-1-ium?
The IUPAC name of 2-(3,3-dimethylheptan-4-yl)-1,1,2-trimethylaziridin-1-ium (CID 91200410) is 2-(3,3-dimethylheptan-4-yl)-1,1,2-trimethylaziridin-1-ium.
What is the SMILES notation for 2-(3,3-dimethylheptan-4-yl)-1,1,2-trimethylaziridin-1-ium?
The canonical SMILES for 2-(3,3-dimethylheptan-4-yl)-1,1,2-trimethylaziridin-1-ium is CCCC(C(C)(C)CC)C1(C)C[N+]1(C)C.
What is the InChIKey of 2-(3,3-dimethylheptan-4-yl)-1,1,2-trimethylaziridin-1-ium?
The InChIKey is JYENEOXZELEVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N/c1-8-10-12(13(3,4)9-2)14(5)11-15(14,6)7/h12H,8-11H2,1-7H3/q+1.
What are the key properties of 2-(3,3-dimethylheptan-4-yl)-1,1,2-trimethylaziridin-1-ium?
2-(3,3-dimethylheptan-4-yl)-1,1,2-trimethylaziridin-1-ium has a molecular weight of 212.40 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylheptan-4-yl)-1,1,2-trimethylaziridin-1-ium is sourced from PubChem (CID 91200410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).