1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;hydroxide;hydrate

C7H18N2O2 — CID 173061334

IUPAC1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;hydroxide;hydrate
SMILESC[N+]12CCN(CC1)CC2.O.[OH-]
InChIInChI=1S/C7H15N2.2H2O/c1-9-5-2-8(3-6-9)4-7-9;;/h2-7H2,1H3;2*1H2/q+1;;/p-1
InChIKeyCBNTURKNPYTYLD-UHFFFAOYSA-M
MW162.23 g/mol
LogP-1.24
Rot. Bonds

About 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;hydroxide;hydrate

1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;hydroxide;hydrate (PubChem CID 173061334) has the molecular formula C7H18N2O2 and a molecular weight of 162.23 g/mol. Its IUPAC name is 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;hydroxide;hydrate.

Molecular Properties

Compound Name1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;hydroxide;hydrate
PubChem CID173061334
Molecular FormulaC7H18N2O2
Molecular Weight162.23 g/mol
Exact Mass162.14
IUPAC Name1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;hydroxide;hydrate
SMILESC[N+]12CCN(CC1)CC2.O.[OH-]
InChIInChI=1S/C7H15N2.2H2O/c1-9-5-2-8(3-6-9)4-7-9;;/h2-7H2,1H3;2*1H2/q+1;;/p-1
InChIKeyCBNTURKNPYTYLD-UHFFFAOYSA-M
XLogP-1.24
TPSA64.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 5-1.24
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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Related Compounds

1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
CID 15849982
carbanide;1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane
CID 160568966
1,8-dimethyl-4,11-diaza-1,8-diazoniatricyclo[9.3.1.14,8]hexadecane
CID 10577560
tris(1,4-diazabicyclo[2.2.2]octane);trihydrate
CID 139060935
4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxamide
CID 57271942
CID 123570025
CID 123570025
1,3-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide;hydrobromide
CID 173386038
1-(2-methylprop-2-enyl)-4-aza-1-azoniabicyclo[2.2.2]octane
CID 58381737
bis(1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane);hexahexafluorophosphate;tetradecahydrate
CID 139146666
1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-4-aza-1-azoniabicyclo[2.2.2]octane
CID 101191594
1,4-diazabicyclo[2.2.2]octane;bis(trimethylalumane)
CID 16688366
1-(1,1,2,2,2-pentafluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane
CID 144955124

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;hydroxide;hydrate?
The IUPAC name of 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;hydroxide;hydrate (CID 173061334) is 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;hydroxide;hydrate.
What is the SMILES notation for 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;hydroxide;hydrate?
The canonical SMILES for 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;hydroxide;hydrate is C[N+]12CCN(CC1)CC2.O.[OH-].
What is the InChIKey of 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;hydroxide;hydrate?
The InChIKey is CBNTURKNPYTYLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15N2.2H2O/c1-9-5-2-8(3-6-9)4-7-9;;/h2-7H2,1H3;2*1H2/q+1;;/p-1.
What are the key properties of 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;hydroxide;hydrate?
1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;hydroxide;hydrate has a molecular weight of 162.23 g/mol, XLogP of -1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;hydroxide;hydrate is sourced from PubChem (CID 173061334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).