tert-butyl-[2-(hexylazaniumyl)ethyl]azanium

C12H30N2+2 — CID 7172003

IUPACtert-butyl-[2-(hexylazaniumyl)ethyl]azanium
SMILESCCCCCC[NH2+]CC[NH2+]C(C)(C)C
InChIInChI=1S/C12H28N2/c1-5-6-7-8-9-13-10-11-14-12(2,3)4/h13-14H,5-11H2,1-4H3/p+2
InChIKeyMCRAMOZALBUTQR-UHFFFAOYSA-P
MW202.39 g/mol
LogP0.49
Rot. Bonds8

About tert-butyl-[2-(hexylazaniumyl)ethyl]azanium

tert-butyl-[2-(hexylazaniumyl)ethyl]azanium (PubChem CID 7172003) has the molecular formula C12H30N2+2 and a molecular weight of 202.39 g/mol. Its IUPAC name is tert-butyl-[2-(hexylazaniumyl)ethyl]azanium.

Molecular Properties

Compound Nametert-butyl-[2-(hexylazaniumyl)ethyl]azanium
PubChem CID7172003
Molecular FormulaC12H30N2+2
Molecular Weight202.39 g/mol
Exact Mass202.24
IUPAC Nametert-butyl-[2-(hexylazaniumyl)ethyl]azanium
SMILESCCCCCC[NH2+]CC[NH2+]C(C)(C)C
InChIInChI=1S/C12H28N2/c1-5-6-7-8-9-13-10-11-14-12(2,3)4/h13-14H,5-11H2,1-4H3/p+2
InChIKeyMCRAMOZALBUTQR-UHFFFAOYSA-P
XLogP0.49
TPSA33.22 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.39
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze tert-butyl-[2-(hexylazaniumyl)ethyl]azanium with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl-[2-(pentylazaniumyl)ethyl]azanium
CID 7172001
didodecylazanium fluoride
CID 87135434
butyl(dodecyl)azanium
CID 91941247
butyl(tetradecyl)azanium chloride
CID 20788665
azanium;dioctadecylazanium;dichloride
CID 172767895
dioctadecylazanium tetrafluoroborate
CID 140565722
ethyl(tridecyl)azanium iodide
CID 88651524
2-hydroxyethyl(nonyl)azanium iodide
CID 175684966
decyl-[6-(decylazaniumyl)hexyl]-dimethylazanium
CID 131700914
2,2-dimethylpropane;heptane
CID 144531055
dotetracontyl(2,2,2-trihydroxyethyl)azanium bromide
CID 141296843
[chloro(dimethyl)silyl]methyl-tridecylazanium chloride
CID 153404341

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(hexylazaniumyl)ethyl]azanium?
The IUPAC name of tert-butyl-[2-(hexylazaniumyl)ethyl]azanium (CID 7172003) is tert-butyl-[2-(hexylazaniumyl)ethyl]azanium.
What is the SMILES notation for tert-butyl-[2-(hexylazaniumyl)ethyl]azanium?
The canonical SMILES for tert-butyl-[2-(hexylazaniumyl)ethyl]azanium is CCCCCC[NH2+]CC[NH2+]C(C)(C)C.
What is the InChIKey of tert-butyl-[2-(hexylazaniumyl)ethyl]azanium?
The InChIKey is MCRAMOZALBUTQR-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H28N2/c1-5-6-7-8-9-13-10-11-14-12(2,3)4/h13-14H,5-11H2,1-4H3/p+2.
What are the key properties of tert-butyl-[2-(hexylazaniumyl)ethyl]azanium?
tert-butyl-[2-(hexylazaniumyl)ethyl]azanium has a molecular weight of 202.39 g/mol, XLogP of 0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(hexylazaniumyl)ethyl]azanium is sourced from PubChem (CID 7172003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).