3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane

C25H48N2+2 — CID 3064269

IUPAC3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane
SMILESCC1C[N+]2(CCCCCCCCC[N+]34CCC(CC3)C(C)C4)CCC1CC2
InChIInChI=1S/C25H48N2/c1-22-20-26(16-10-24(22)11-17-26)14-8-6-4-3-5-7-9-15-27-18-12-25(13-19-27)23(2)21-27/h22-25H,3-21H2,1-2H3/q+2
InChIKeyQQGROGLNJARCAO-UHFFFAOYSA-N
MW376.67 g/mol
LogP5.47
Rot. Bonds10

About 3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane

3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane (PubChem CID 3064269) has the molecular formula C25H48N2+2 and a molecular weight of 376.67 g/mol. Its IUPAC name is 3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane
PubChem CID3064269
Molecular FormulaC25H48N2+2
Molecular Weight376.67 g/mol
Exact Mass376.38
IUPAC Name3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane
SMILESCC1C[N+]2(CCCCCCCCC[N+]34CCC(CC3)C(C)C4)CCC1CC2
InChIInChI=1S/C25H48N2/c1-22-20-26(16-10-24(22)11-17-26)14-8-6-4-3-5-7-9-15-27-18-12-25(13-19-27)23(2)21-27/h22-25H,3-21H2,1-2H3/q+2
InChIKeyQQGROGLNJARCAO-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.67
LogP ≤ 55.47
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'-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
3-Methyl-1-[(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)methoxymethyl]-1-azoniabicyclo[2.2.2]octane
CID 113800
3-Methyl-1-[3-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1-azoniabicyclo[2.2.2]octane
CID 3062807
3-Methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane
CID 3063245

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane (CID 3064269) is 3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane is CC1C[N+]2(CCCCCCCCC[N+]34CCC(CC3)C(C)C4)CCC1CC2.
What is the InChIKey of 3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane?
The InChIKey is QQGROGLNJARCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2/c1-22-20-26(16-10-24(22)11-17-26)14-8-6-4-3-5-7-9-15-27-18-12-25(13-19-27)23(2)21-27/h22-25H,3-21H2,1-2H3/q+2.
What are the key properties of 3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane?
3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane has a molecular weight of 376.67 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 3064269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).