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

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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).