3-methyl-1-[6-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl]-1-azoniabicyclo[2.2.2]octane

C22H42N2+2 — CID 3063691

IUPAC3-methyl-1-[6-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl]-1-azoniabicyclo[2.2.2]octane
SMILESCC1C[N+]2(CCCCCC[N+]34CCC(CC3)C(C)C4)CCC1CC2
InChIInChI=1S/C22H42N2/c1-19-17-23(13-7-21(19)8-14-23)11-5-3-4-6-12-24-15-9-22(10-16-24)20(2)18-24/h19-22H,3-18H2,1-2H3/q+2
InChIKeyZUSFQQNICWXIFJ-UHFFFAOYSA-N
MW334.59 g/mol
LogP4.30
Rot. Bonds7

About 3-methyl-1-[6-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl]-1-azoniabicyclo[2.2.2]octane

3-methyl-1-[6-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl]-1-azoniabicyclo[2.2.2]octane (PubChem CID 3063691) has the molecular formula C22H42N2+2 and a molecular weight of 334.59 g/mol. Its IUPAC name is 3-methyl-1-[6-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl]-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-methyl-1-[6-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl]-1-azoniabicyclo[2.2.2]octane
PubChem CID3063691
Molecular FormulaC22H42N2+2
Molecular Weight334.59 g/mol
Exact Mass334.33
IUPAC Name3-methyl-1-[6-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl]-1-azoniabicyclo[2.2.2]octane
SMILESCC1C[N+]2(CCCCCC[N+]34CCC(CC3)C(C)C4)CCC1CC2
InChIInChI=1S/C22H42N2/c1-19-17-23(13-7-21(19)8-14-23)11-5-3-4-6-12-24-15-9-22(10-16-24)20(2)18-24/h19-22H,3-18H2,1-2H3/q+2
InChIKeyZUSFQQNICWXIFJ-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.59
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(12-Quinuclidin-1-ium-1-yldodecyl)quinuclidin-1-ium
CID 11671197
Quinuclidinium, 1,1'-oxydimethylenebis(3-methyl-, diiodide
CID 113799
Quinuclidinium, 1,1'-trimethylenebis(3-methyl-, diiodide
CID 3062806
Quinuclidinium, 1,1'-tetramethylenebis(3-methyl-, diiodide
CID 3063244
Quinuclidinium, 1,1'-pentamethylenebis(3-methyl-, diiodide
CID 3063454
Quinuclidinium, 1,1'-heptamethylenebis(3-methyl-, diiodide
CID 3063633
Quinuclidinium, 1,1'-hexamethylenebis(3-methyl-, diiodide
CID 3063690
Quinuclidinium, 1,1'-decamethylenebis(3-methyl-, diiodide
CID 3064221
Quinuclidinium, 1,1'-nonamethylenebis(3-methyl-, diiodide
CID 3064268
1-[12-(1-Azoniabicyclo[2.2.2]octan-1-yl)dodecyl]-1-azoniabicyclo[2.2.2]octane dibromide
CID 11671196
1-(2,2-Difluoroethyl)-4-propan-2-ylpiperidine;1-(2,2-difluoropropyl)-4-propan-2-ylpiperidine;1-(2-fluoroethyl)-4-propan-2-ylpiperidine;1-(2-fluoro-2-methylpropyl)-4-propan-2-ylpiperidine;4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine
CID 159741560
1-(2,2-Difluoroethyl)-4-propan-2-ylpiperidine;bis(1-(2-fluoro-2-methylpropyl)-4-propan-2-ylpiperidine);4-propan-2-yl-1-propylpiperidine;4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperidine
CID 160337939

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[6-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl]-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 3-methyl-1-[6-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl]-1-azoniabicyclo[2.2.2]octane (CID 3063691) is 3-methyl-1-[6-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl]-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 3-methyl-1-[6-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl]-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 3-methyl-1-[6-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl]-1-azoniabicyclo[2.2.2]octane is CC1C[N+]2(CCCCCC[N+]34CCC(CC3)C(C)C4)CCC1CC2.
What is the InChIKey of 3-methyl-1-[6-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl]-1-azoniabicyclo[2.2.2]octane?
The InChIKey is ZUSFQQNICWXIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2/c1-19-17-23(13-7-21(19)8-14-23)11-5-3-4-6-12-24-15-9-22(10-16-24)20(2)18-24/h19-22H,3-18H2,1-2H3/q+2.
What are the key properties of 3-methyl-1-[6-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl]-1-azoniabicyclo[2.2.2]octane?
3-methyl-1-[6-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl]-1-azoniabicyclo[2.2.2]octane has a molecular weight of 334.59 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[6-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl]-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 3063691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).