1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane dihydroxide

C8H20N2O2 — CID 14299702

IUPAC1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane dihydroxide
SMILESC[N+]12CC[N+](C)(CC1)CC2.[OH-].[OH-]
InChIInChI=1S/C8H18N2.2H2O/c1-9-3-6-10(2,7-4-9)8-5-9;;/h3-8H2,1-2H3;2*1H2/q+2;;/p-2
InChIKeyVHXRULYSONTDNP-UHFFFAOYSA-L
MW176.26 g/mol
LogP-0.45
Rot. Bonds

About 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane dihydroxide

1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane dihydroxide (PubChem CID 14299702) has the molecular formula C8H20N2O2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane dihydroxide.

Molecular Properties

Compound Name1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane dihydroxide
PubChem CID14299702
Molecular FormulaC8H20N2O2
Molecular Weight176.26 g/mol
Exact Mass176.15
IUPAC Name1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane dihydroxide
SMILESC[N+]12CC[N+](C)(CC1)CC2.[OH-].[OH-]
InChIInChI=1S/C8H18N2.2H2O/c1-9-3-6-10(2,7-4-9)8-5-9;;/h3-8H2,1-2H3;2*1H2/q+2;;/p-2
InChIKeyVHXRULYSONTDNP-UHFFFAOYSA-L
XLogP-0.45
TPSA60.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane dihydroxide?
The IUPAC name of 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane dihydroxide (CID 14299702) is 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane dihydroxide.
What is the SMILES notation for 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane dihydroxide?
The canonical SMILES for 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane dihydroxide is C[N+]12CC[N+](C)(CC1)CC2.[OH-].[OH-].
What is the InChIKey of 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane dihydroxide?
The InChIKey is VHXRULYSONTDNP-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H18N2.2H2O/c1-9-3-6-10(2,7-4-9)8-5-9;;/h3-8H2,1-2H3;2*1H2/q+2;;/p-2.
What are the key properties of 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane dihydroxide?
1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane dihydroxide has a molecular weight of 176.26 g/mol, XLogP of -0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane dihydroxide is sourced from PubChem (CID 14299702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).