3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane

C20H38N2+2 — CID 3063245

IUPAC3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane
SMILESCC1C[N+]2(CCCC[N+]34CCC(CC3)C(C)C4)CCC1CC2
InChIInChI=1S/C20H38N2/c1-17-15-21(11-5-19(17)6-12-21)9-3-4-10-22-13-7-20(8-14-22)18(2)16-22/h17-20H,3-16H2,1-2H3/q+2
InChIKeyCKIFDNPTJYROEH-UHFFFAOYSA-N
MW306.54 g/mol
LogP3.52
Rot. Bonds5

About 3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane

3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane (PubChem CID 3063245) has the molecular formula C20H38N2+2 and a molecular weight of 306.54 g/mol. Its IUPAC name is 3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane
PubChem CID3063245
Molecular FormulaC20H38N2+2
Molecular Weight306.54 g/mol
Exact Mass306.30
IUPAC Name3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane
SMILESCC1C[N+]2(CCCC[N+]34CCC(CC3)C(C)C4)CCC1CC2
InChIInChI=1S/C20H38N2/c1-17-15-21(11-5-19(17)6-12-21)9-3-4-10-22-13-7-20(8-14-22)18(2)16-22/h17-20H,3-16H2,1-2H3/q+2
InChIKeyCKIFDNPTJYROEH-UHFFFAOYSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.54
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane (CID 3063245) is 3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane is CC1C[N+]2(CCCC[N+]34CCC(CC3)C(C)C4)CCC1CC2.
What is the InChIKey of 3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane?
The InChIKey is CKIFDNPTJYROEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2/c1-17-15-21(11-5-19(17)6-12-21)9-3-4-10-22-13-7-20(8-14-22)18(2)16-22/h17-20H,3-16H2,1-2H3/q+2.
What are the key properties of 3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane?
3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane has a molecular weight of 306.54 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 3063245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).