1,4-diazabicyclo[2.2.2]octane;dihydroxy(oxo)phosphanium

C6H14N2O3P+ — CID 71383074

IUPAC1,4-diazabicyclo[2.2.2]octane;dihydroxy(oxo)phosphanium
SMILESC1CN2CCN1CC2.O=[P+](O)O
InChIInChI=1S/C6H12N2.HO3P/c1-2-8-5-3-7(1)4-6-8;1-4(2)3/h1-6H2;(H-,1,2,3)/p+1
InChIKeyUGOWBDOJQBDRBT-UHFFFAOYSA-O
MW193.16 g/mol
LogP-0.75
Rot. Bonds

About 1,4-diazabicyclo[2.2.2]octane;dihydroxy(oxo)phosphanium

1,4-diazabicyclo[2.2.2]octane;dihydroxy(oxo)phosphanium (PubChem CID 71383074) has the molecular formula C6H14N2O3P+ and a molecular weight of 193.16 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octane;dihydroxy(oxo)phosphanium.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octane;dihydroxy(oxo)phosphanium
PubChem CID71383074
Molecular FormulaC6H14N2O3P+
Molecular Weight193.16 g/mol
Exact Mass193.07
IUPAC Name1,4-diazabicyclo[2.2.2]octane;dihydroxy(oxo)phosphanium
SMILESC1CN2CCN1CC2.O=[P+](O)O
InChIInChI=1S/C6H12N2.HO3P/c1-2-8-5-3-7(1)4-6-8;1-4(2)3/h1-6H2;(H-,1,2,3)/p+1
InChIKeyUGOWBDOJQBDRBT-UHFFFAOYSA-O
XLogP-0.75
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octane;dihydroxy(oxo)phosphanium?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octane;dihydroxy(oxo)phosphanium (CID 71383074) is 1,4-diazabicyclo[2.2.2]octane;dihydroxy(oxo)phosphanium.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octane;dihydroxy(oxo)phosphanium?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octane;dihydroxy(oxo)phosphanium is C1CN2CCN1CC2.O=[P+](O)O.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octane;dihydroxy(oxo)phosphanium?
The InChIKey is UGOWBDOJQBDRBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H12N2.HO3P/c1-2-8-5-3-7(1)4-6-8;1-4(2)3/h1-6H2;(H-,1,2,3)/p+1.
What are the key properties of 1,4-diazabicyclo[2.2.2]octane;dihydroxy(oxo)phosphanium?
1,4-diazabicyclo[2.2.2]octane;dihydroxy(oxo)phosphanium has a molecular weight of 193.16 g/mol, XLogP of -0.75, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octane;dihydroxy(oxo)phosphanium is sourced from PubChem (CID 71383074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).