tris(1,4-diazabicyclo[2.2.2]octane);trihydrate

C18H42N6O3 — CID 139060935

IUPACtris(1,4-diazabicyclo[2.2.2]octane);trihydrate
SMILESC1CN2CCN1CC2.C1CN2CCN1CC2.C1CN2CCN1CC2.O.O.O
InChIInChI=1S/3C6H12N2.3H2O/c3*1-2-8-5-3-7(1)4-6-8;;;/h3*1-6H2;3*1H2
InChIKeyDZLRLLWPQLYDEC-UHFFFAOYSA-N
MW390.57 g/mol
LogP-3.62
Rot. Bonds

About tris(1,4-diazabicyclo[2.2.2]octane);trihydrate

tris(1,4-diazabicyclo[2.2.2]octane);trihydrate (PubChem CID 139060935) has the molecular formula C18H42N6O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is tris(1,4-diazabicyclo[2.2.2]octane);trihydrate.

Molecular Properties

Compound Nametris(1,4-diazabicyclo[2.2.2]octane);trihydrate
PubChem CID139060935
Molecular FormulaC18H42N6O3
Molecular Weight390.57 g/mol
Exact Mass390.33
IUPAC Nametris(1,4-diazabicyclo[2.2.2]octane);trihydrate
SMILESC1CN2CCN1CC2.C1CN2CCN1CC2.C1CN2CCN1CC2.O.O.O
InChIInChI=1S/3C6H12N2.3H2O/c3*1-2-8-5-3-7(1)4-6-8;;;/h3*1-6H2;3*1H2
InChIKeyDZLRLLWPQLYDEC-UHFFFAOYSA-N
XLogP-3.62
TPSA113.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 5-3.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tris(1,4-diazabicyclo[2.2.2]octane);trihydrate 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

copper(1+);1,4-diazabicyclo[2.2.2]octane
CID 10192600
1,4-diazabicyclo[2.2.2]octane;bis(trimethylalumane)
CID 16688366
bromoform;1,4-diazabicyclo[2.2.2]octane
CID 139188827
1,4-diazabicyclo[2.2.2]octane;dihydroxy(oxo)phosphanium
CID 71383074
copper-64;4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.5.2]pentadecane;dihydrate
CID 59094858
1,4-diazabicyclo[2.2.2]octane;oxolane
CID 141105414
tetralithium;tetrakis(1,4-diazabicyclo[2.2.2]octane);tetrakis(methanidyl(trimethyl)silane)
CID 139107497
1,4-diazabicyclo[2.2.2]octane;ethanedithioamide
CID 139194724
4,7,13-trimethyl-1,4,7,10,13-pentazabicyclo[8.5.4]nonadecane
CID 59108275
1,4,7,9,11,14,19-heptazatricyclo[7.7.4.24,14]docosane
CID 102300822
4,10-diethyl-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane
CID 18740677
1,4,8,11,14,18,23,27-octazapentacyclo[9.9.9.24,8.214,18.223,27]pentatriacontane-6,16,25-triol
CID 169229353

Frequently Asked Questions

What is the IUPAC name of tris(1,4-diazabicyclo[2.2.2]octane);trihydrate?
The IUPAC name of tris(1,4-diazabicyclo[2.2.2]octane);trihydrate (CID 139060935) is tris(1,4-diazabicyclo[2.2.2]octane);trihydrate.
What is the SMILES notation for tris(1,4-diazabicyclo[2.2.2]octane);trihydrate?
The canonical SMILES for tris(1,4-diazabicyclo[2.2.2]octane);trihydrate is C1CN2CCN1CC2.C1CN2CCN1CC2.C1CN2CCN1CC2.O.O.O.
What is the InChIKey of tris(1,4-diazabicyclo[2.2.2]octane);trihydrate?
The InChIKey is DZLRLLWPQLYDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H12N2.3H2O/c3*1-2-8-5-3-7(1)4-6-8;;;/h3*1-6H2;3*1H2.
What are the key properties of tris(1,4-diazabicyclo[2.2.2]octane);trihydrate?
tris(1,4-diazabicyclo[2.2.2]octane);trihydrate has a molecular weight of 390.57 g/mol, XLogP of -3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,4-diazabicyclo[2.2.2]octane);trihydrate is sourced from PubChem (CID 139060935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).