bis(1,4-diazabicyclo[2.2.2]octane);4-(4-hydroxyphenyl)phenol

C24H34N4O2 — CID 139064168

IUPACbis(1,4-diazabicyclo[2.2.2]octane);4-(4-hydroxyphenyl)phenol
SMILESC1CN2CCN1CC2.C1CN2CCN1CC2.Oc1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C12H10O2.2C6H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;2*1-2-8-5-3-7(1)4-6-8/h1-8,13-14H;2*1-6H2
InChIKeyREMKOGUSEULZMF-UHFFFAOYSA-N
MW410.56 g/mol
LogP2.00
Rot. Bonds1

About bis(1,4-diazabicyclo[2.2.2]octane);4-(4-hydroxyphenyl)phenol

bis(1,4-diazabicyclo[2.2.2]octane);4-(4-hydroxyphenyl)phenol (PubChem CID 139064168) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is bis(1,4-diazabicyclo[2.2.2]octane);4-(4-hydroxyphenyl)phenol.

Molecular Properties

Compound Namebis(1,4-diazabicyclo[2.2.2]octane);4-(4-hydroxyphenyl)phenol
PubChem CID139064168
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Namebis(1,4-diazabicyclo[2.2.2]octane);4-(4-hydroxyphenyl)phenol
SMILESC1CN2CCN1CC2.C1CN2CCN1CC2.Oc1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C12H10O2.2C6H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;2*1-2-8-5-3-7(1)4-6-8/h1-8,13-14H;2*1-6H2
InChIKeyREMKOGUSEULZMF-UHFFFAOYSA-N
XLogP2.00
TPSA53.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(1,4-diazabicyclo[2.2.2]octane);4-(4-hydroxyphenyl)phenol?
The IUPAC name of bis(1,4-diazabicyclo[2.2.2]octane);4-(4-hydroxyphenyl)phenol (CID 139064168) is bis(1,4-diazabicyclo[2.2.2]octane);4-(4-hydroxyphenyl)phenol.
What is the SMILES notation for bis(1,4-diazabicyclo[2.2.2]octane);4-(4-hydroxyphenyl)phenol?
The canonical SMILES for bis(1,4-diazabicyclo[2.2.2]octane);4-(4-hydroxyphenyl)phenol is C1CN2CCN1CC2.C1CN2CCN1CC2.Oc1ccc(-c2ccc(O)cc2)cc1.
What is the InChIKey of bis(1,4-diazabicyclo[2.2.2]octane);4-(4-hydroxyphenyl)phenol?
The InChIKey is REMKOGUSEULZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2.2C6H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;2*1-2-8-5-3-7(1)4-6-8/h1-8,13-14H;2*1-6H2.
What are the key properties of bis(1,4-diazabicyclo[2.2.2]octane);4-(4-hydroxyphenyl)phenol?
bis(1,4-diazabicyclo[2.2.2]octane);4-(4-hydroxyphenyl)phenol has a molecular weight of 410.56 g/mol, XLogP of 2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4-diazabicyclo[2.2.2]octane);4-(4-hydroxyphenyl)phenol is sourced from PubChem (CID 139064168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).